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1,3-Dimethyl-5-[(1-methyl-2-pyrrolidinylidene)ethylidene]-2-thioxoimidazolidine-4-one
1,3-Dimethyl-5-[(1-methyl-2-pyrrolidinylidene)ethylidene]-2-thioxoimidazolidine-4-one ID: API-45763
CAS:2445-60-5
Supplier:APIchem

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SMILES:S=C1N(C(=CC=C2N(CCC2)C)C(=O)N1C)C	ChemMol.com
FORMULA: C12H17N3OS
MASS: 251.3479
EXACT MASS: 251.1092332
INTERATOMIC DISTANCES

              S   1      O   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    3.5202     0.0000 
   N   3    5.5325     3.8256     0.0000 
   N   4    1.7820     2.5877     3.7517     0.0000 
   N   5    1.7820     1.7821     4.6600     1.6180     0.0000 
   C   6    6.3928     5.3305     1.6181     4.6600     5.8815     0.0000 
   C   7    5.4673     4.8098     1.6181     3.7762     5.1123     1.0000 
   C   8    6.4274     4.8127     1.0001     4.6478     5.6445     1.0001 
   C   9    4.8529     3.8234     1.0000     3.0883     4.2635     1.6180 
   C  10    3.8543     3.1719     1.7819     2.0886     3.3318     2.5876 
   C  11    5.4963     3.1778     1.0000     3.7728     4.3355     2.5877 
   C  12    2.5876     1.7820     3.0883     1.0000     1.6180     4.2636 
   C  13    3.5202     2.1756     2.0885     1.7820     2.5876     3.3317 
   C  14    2.5876     1.0001     3.7761     1.6180     1.0000     5.1123 
   C  15    1.0000     2.5876     4.6477     1.0000     0.9999     5.6445 
   C  16    2.1756     3.5202     3.7728     1.0000     2.5876     4.3355 
   C  17    2.1756     2.1756     5.5549     2.5877     1.0001     6.8419 
   H  18    6.5754     5.8055     2.1990     4.8958     6.2192     0.6200 
   H  19    7.0066     5.8068     2.0015     5.2663     6.4509     0.6200 
   H  20    4.9803     4.6940     2.0014     3.3517     4.7855     1.6116 
   H  21    5.8036     5.3952     2.1990     4.1808     5.5962     1.1202 
   H  22    7.0341     5.3988     1.6117     5.2569     6.2639     1.1203 
   H  23    6.6497     4.6991     1.1203     4.8700     5.7125     1.6117 
   H  24    3.5519     3.4874     2.3266     1.8743     3.3267     2.8491 
   H  25    6.1155     3.7090     1.1766     4.3864     4.9420     2.5417 
   H  26    5.5648     2.8792     1.6200     3.9162     4.2416     3.1982 
   H  27    4.8774     2.6849     1.1766     3.1615     3.7334     2.7750 
   H  28    4.0025     2.0051     1.8743     2.3266     2.8491     3.3268 
   H  29    1.7132     3.7583     4.3864     1.1766     2.5416     4.9420 
   H  30    2.5891     4.1143     3.9162     1.6200     3.1981     4.2416 
   H  31    2.7019     3.3804     3.1615     1.1766     2.7749     3.7334 
   H  32    2.7018     1.7132     5.3317     2.7749     1.1767     6.7084 
   H  33    2.5890     2.5890     6.1260     3.1981     1.6200     7.4425 
   H  34    1.7131     2.7019     5.8356     2.5417     1.1766     7.0277 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6181     0.0000 
   C   9    1.0000     1.6181     0.0000 
   C  10    1.7820     2.5876     0.9999     0.0000 
   C  11    2.5877     1.7821     1.7820     2.1755     0.0000 
   C  12    3.5129     4.0554     2.6457     1.7321     2.9190     0.0000 
   C  13    2.6767     3.0608     1.7320     1.0000     1.9907     1.0000 
   C  14    4.4362     4.7735     3.5128     2.6767     3.3676     0.9999 
   C  15    4.7735     5.5793     4.0553     3.0608     4.5370     1.6180 
   C  16    3.3676     4.5371     2.9190     1.9908     4.0488     1.7820 
   C  17    6.0975     6.5501     5.2268     4.3155     5.1303     2.5876 
   H  18    1.1202     1.6117     2.0014     2.8881     3.1854     4.6110 
   H  19    1.6117     1.1202     2.1990     3.1853     2.8882     4.8339 
   H  20    0.6199     2.1990     1.1202     1.5351     2.8881     3.2323 
   H  21    0.6200     2.0015     1.6116     2.2972     3.1854     4.0224 
   H  22    2.0015     0.6200     2.1990     3.1853     2.2973     4.6754 
   H  23    2.1990     0.6200     2.0015     2.8881     1.5352     4.1747 
   H  24    1.9172     3.0317     1.4158     0.6200     2.7929     1.8396 
   H  25    2.7750     1.5990     2.1362     2.7018     0.6200     3.5390 
   H  26    3.1982     2.3514     2.3514     2.5890     0.6200     2.9824 
   H  27    2.5417     2.1362     1.5990     1.7132     0.6200     2.2990 
   H  28    2.8378     2.8744     1.8396     1.4158     1.5115     1.4158 
   H  29    3.9658     5.1571     3.5390     2.6054     4.6260     2.1362 
   H  30    3.2458     4.5781     2.9824     2.1727     4.3284     2.3514 
   H  31    2.7789     3.9171     2.2990     1.3811     3.4863     1.5990 
   H  32    6.0311     6.3318     5.1118     4.2619     4.8126     2.5417 
   H  33    6.7104     7.1242     5.8301     4.9287     5.6557     3.1981 
   H  34    6.2253     6.8180     5.4108     4.4556     5.4996     2.7749 

              C  13      C  14      C  15      C  16      C  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7820     0.0000 
   C  15    2.5876     1.6180     0.0000 
   C  16    2.1756     2.5876     1.7820     0.0000 
   C  17    3.5202     1.7821     1.7820     3.5202     0.0000 
   H  18    3.7317     5.5092     5.8935     4.4516     7.1985     0.0000 
   H  19    3.8802     5.6519     6.2459     4.9555     7.3996     0.8298 
   H  20    2.5191     4.2021     4.3510     2.8386     5.7828     1.6169 
   H  21    3.2403     4.9731     5.1803     3.6506     6.5906     0.8704 
   H  22    3.6808     5.3878     6.1947     5.1101     7.1661     1.6170 
   H  23    3.1769     4.7894     5.7544     4.8758     6.5705     2.2129 
   H  24    1.4158     2.8378     2.8743     1.5115     4.3267     3.0317 
   H  25    2.6053     3.9658     5.1570     4.6260     5.7162     3.1609 
   H  26    2.1726     3.2458     4.5780     4.3284     4.9509     3.8005 
   H  27    1.3810     2.7789     3.9170     3.4863     4.5533     3.3273 
   H  28    0.6199     1.9172     3.0316     2.7929     3.6991     3.8031 
   H  29    2.7019     2.7749     1.5990     0.6200     3.3804     5.0362 
   H  30    2.5891     3.1981     2.3514     0.6200     4.1143     4.2716 
   H  31    1.7132     2.5416     2.1362     0.6200     3.7583     3.8779 
   H  32    3.3804     1.5990     2.1362     3.7583     0.6200     7.1080 
   H  33    4.1142     2.3513     2.3513     4.1142     0.6199     7.8082 
   H  34    3.7583     2.1362     1.5990     3.3804     0.6201     7.3404 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.2129     0.0000 
   H  21    1.6170     0.8297     0.0000 
   H  22    0.8704     2.6163     2.2381     0.0000 
   H  23    1.6169     2.7509     2.6163     0.8297     0.0000 
   H  24    3.4670     1.4802     2.3077     3.5993     3.4012     0.0000 
   H  25    2.7118     3.1777     3.3273     1.9891     1.1634     3.3073 
   H  26    3.4690     3.4690     3.8005     2.8184     2.0110     3.2070 
   H  27    3.1777     2.7118     3.1609     2.7143     2.0320     2.3304 
   H  28    3.8172     2.8107     3.4409     3.4827     2.8731     1.9435 
   H  29    5.5620     3.4194     4.2183     5.7294     5.4926     2.1303 
   H  30    4.8571     2.6631     3.4288     5.1161     4.9813     1.5898 
   H  31    4.3528     2.2784     3.1029     4.4911     4.2600     0.8945 
   H  32    7.2409     5.7738     6.5585     6.9395     6.2974     4.3617 
   H  33    7.9940     6.4014     7.2077     7.7375     7.1211     4.9465 
   H  34    7.6057     5.8577     6.6802     7.4376     6.8888     4.3800 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    2.1303     1.5898     0.8945     0.0000 
   H  29    5.2130     4.8726     4.0488     3.3073     0.0000 
   H  30    4.8726     4.6741     3.8075     3.2070     0.8768     0.0000 
   H  31    4.0488     3.8075     2.9470     2.3304     1.2400     0.8768 
   H  32    5.3755     4.5718     4.2657     3.4575     3.7125     4.3718 
   H  33    6.2286     5.4366     5.0939     4.2589     3.9383     4.6994 
   H  34    6.1011     5.3749     4.9027     4.0226     3.1369     3.9384 

              H  31      H  32      H  33      H  34
              --------------------------------------------
   H  31    0.0000 
   H  32    3.9033     0.0000 
   H  33    4.3717     0.8768     0.0000 
   H  34    3.7124     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.0177569964
   O   2   -0.2682074154
   N   3   -0.3361592600
   N   4   -0.2811290460
   N   5   -0.2512317826
   C   6   -0.0320992250
   C   7   -0.0132450076
   C   8    0.0119457222
   C   9    0.0063076962
   C  10   -0.0428974925
   C  11    0.0003871427
   C  12    0.0981426035
   C  13   -0.0337718760
   C  14    0.2661967610
   C  15    0.1460235899
   C  16    0.0075177876
   C  17    0.0102525278
   H  18    0.0283865418
   H  19    0.0283865418
   H  20    0.0325991209
   H  21    0.0325991209
   H  22    0.0463494651
   H  23    0.0463494651
   H  24    0.0633325858
   H  25    0.0427551882
   H  26    0.0427551882
   H  27    0.0427551882
   H  28    0.0638223970
   H  29    0.0432268586
   H  30    0.0432268586
   H  31    0.0432268586
   H  32    0.0433176306
   H  33    0.0433176306
   H  34    0.0433176306


BOND ANGLES
   8    3    9   C3  Npl   C2    108.001
   8    3   11   C3  Npl   C3    125.998
   9    3   11   C2  Npl   C3    126.001
  12    4   15   C2  Nam   C2    107.997
  12    4   16   C2  Nam   C3    126.001
  15    4   16   C2  Nam   C3    126.001
  14    5   15   C2  Nam   C2    108.000
  14    5   17   C2  Nam   C3    125.998
  15    5   17   C2  Nam   C3    126.002
   7    6    8   C3   C3   C3    108.004
   7    6   18   C3   C3   HC     84.001
   7    6   19   C3   C3   HC    168.001
   8    6   18   C3   C3   HC    167.996
   8    6   19   C3   C3   HC     83.995
  18    6   19   HC   C3   HC     84.001
   6    7    9   C3   C3   C2    107.998
   6    7   20   C3   C3   HC    167.999
   6    7   21   C3   C3   HC     84.001
   9    7   20   C2   C3   HC     84.002
   9    7   21   C2   C3   HC    168.001
  20    7   21   HC   C3   HC     83.999
   3    8    6  Npl   C3   C3    107.994
   3    8   22  Npl   C3   HC    168.004
   3    8   23  Npl   C3   HC     84.004
   6    8   22   C3   C3   HC     84.002
   6    8   23   C3   C3   HC    168.002
  22    8   23   HC   C3   HC     84.000
   3    9    7  Npl   C2   C3    108.003
   3    9   10  Npl   C2   C2    125.999
   7    9   10   C3   C2   C2    125.998
   9   10   13   C2   C2   C2    119.999
   9   10   24   C2   C2   HC    120.007
  13   10   24   C2   C2   HC    119.994
   3   11   25  Npl   C3   HC     90.000
   3   11   26  Npl   C3   HC    179.974
   3   11   27  Npl   C3   HC     90.000
  25   11   26   HC   C3   HC     90.000
  25   11   27   HC   C3   HC    179.974
  26   11   27   HC   C3   HC     90.000
   4   12   13  Nam   C2   C2    126.000
   4   12   14  Nam   C2   C2    108.001
  13   12   14   C2   C2   C2    125.998
  10   13   12   C2   C2   C2    119.997
  10   13   28   C2   C2   HC    120.000
  12   13   28   C2   C2   HC    120.003
   2   14    5   O2   C2  Nam    125.998
   2   14   12   O2   C2   C2    126.002
   5   14   12  Nam   C2   C2    108.000
   1   15    4   S2   C2  Nam    126.000
   1   15    5   S2   C2  Nam    125.998
   4   15    5  Nam   C2  Nam    108.001
   4   16   29  Nam   C3   HC     90.000
   4   16   30  Nam   C3   HC    179.974
   4   16   31  Nam   C3   HC     90.000
  29   16   30   HC   C3   HC     90.000
  29   16   31   HC   C3   HC    179.974
  30   16   31   HC   C3   HC     90.000
   5   17   32  Nam   C3   HC     90.000
   5   17   33  Nam   C3   HC    179.974
   5   17   34  Nam   C3   HC     89.993
  32   17   33   HC   C3   HC     90.005
  32   17   34   HC   C3   HC    179.974
  33   17   34   HC   C3   HC     90.002


TORSION ANGLES
   9    3    8    6      0.026
   9    3    8   22    179.974
   9    3    8   23    179.974
  11    3    8    6    179.974
  11    3    8   22      0.026
  11    3    8   23      0.026
   8    3    9    7      0.026
   8    3    9   10    179.974
  11    3    9    7    179.974
  11    3    9   10      0.026
   8    3   11   25      0.026
   8    3   11   26    180.000
   8    3   11   27    179.974
   9    3   11   25    179.974
   9    3   11   26    180.000
   9    3   11   27      0.026
  15    4   12   13    179.974
  15    4   12   14      0.026
  16    4   12   13      0.026
  16    4   12   14    179.974
  12    4   15    1    179.974
  12    4   15    5      0.026
  16    4   15    1      0.026
  16    4   15    5    179.974
  12    4   16   29    179.974
  12    4   16   30    180.000
  12    4   16   31      0.026
  15    4   16   29      0.026
  15    4   16   30    180.000
  15    4   16   31    179.974
  15    5   14    2    179.974
  15    5   14   12      0.026
  17    5   14    2      0.026
  17    5   14   12    179.974
  14    5   15    1    179.974
  14    5   15    4      0.026
  17    5   15    1      0.026
  17    5   15    4    179.974
  14    5   17   32      0.026
  14    5   17   33    179.974
  14    5   17   34    179.974
  15    5   17   32    179.974
  15    5   17   33      0.026
  15    5   17   34      0.026
   8    6    7    9      0.026
   8    6    7   20    179.974
   8    6    7   21    179.974
  18    6    7    9    179.974
  18    6    7   20      0.026
  18    6    7   21      0.026
  19    6    7    9    179.974
  19    6    7   20      0.026
  19    6    7   21      0.026
   7    6    8    3      0.026
   7    6    8   22    179.974
   7    6    8   23    179.974
  18    6    8    3    179.974
  18    6    8   22      0.026
  18    6    8   23      0.026
  19    6    8    3    179.974
  19    6    8   22      0.026
  19    6    8   23      0.026
   6    7    9    3      0.026
   6    7    9   10    179.974
  20    7    9    3    179.974
  20    7    9   10      0.026
  21    7    9    3    179.974
  21    7    9   10      0.026
   3    9   10   13      0.026
   3    9   10   24    179.974
   7    9   10   13    179.974
   7    9   10   24      0.026
   9   10   13   12    179.974
   9   10   13   28      0.026
  24   10   13   12      0.026
  24   10   13   28    179.974
   4   12   13   10      0.026
   4   12   13   28    179.974
  14   12   13   10    179.974
  14   12   13   28      0.026
   4   12   14    2    179.974
   4   12   14    5      0.026
  13   12   14    2      0.026
  13   12   14    5    179.974