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Terbutryn
Terbutryn ID: API-42762
CAS:886-50-0
Supplier:APIchem

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SMILES:S(c1nc(NC(C)(C)C)nc(NCC)n1)C	ChemMol.com
FORMULA: C10H19N5S
MASS: 241.3564
EXACT MASS: 241.1361166
INTERATOMIC DISTANCES

              S   1      N   2      N   3      N   4      N   5      N   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    3.4641     0.0000 
   N   3    3.0000     1.7321     0.0000 
   N   4    1.7320     1.7321     1.7320     0.0000 
   N   5    3.4641     3.4642     1.7321     3.0000     0.0000 
   N   6    1.7320     3.0000     1.7320     1.7320     1.7321     0.0000 
   C   7    3.6056     1.0000     2.6458     2.0000     4.3590     3.6055 
   C   8    4.0000     2.0000     3.6055     2.6458     5.2915     4.3589 
   C   9    4.5747     1.4142     3.1196     2.9093     4.8440     4.3813 
   C  10    2.6593     1.4142     2.5036     1.2394     4.0665     2.9671 
   C  11    2.6457     1.0001     1.0000     1.0000     2.6458     2.0000 
   C  12    2.6457     2.6458     1.0000     2.0000     1.0001     1.0000 
   C  13    3.6056     4.3590     2.6458     3.6055     1.0000     2.0000 
   C  14    1.0000     2.6458     2.0000     1.0000     2.6458     1.0000 
   C  15    4.5826     5.1962     3.4641     4.5826     1.7320     3.0000 
   C  16    1.0000     4.3589     3.6055     2.6457     3.6056     2.0000 
   H  17    3.4769     2.0938     3.5086     2.2884     5.1222     4.0203 
   H  18    4.3433     2.6199     4.2100     3.1408     5.8809     4.8707 
   H  19    4.5475     2.0939     3.8024     3.0874     5.5256     4.7545 
   H  20    4.7489     1.9037     3.6354     3.1762     5.3674     4.7624 
   H  21    5.1816     1.9038     3.5257     3.4981     5.2189     4.9033 
   H  22    4.4802     1.0697     2.6488     2.7583     4.3461     4.0596 
   H  23    2.4932     1.0698     1.8847     0.8248     3.4584     2.4674 
   H  24    2.0978     1.9038     2.6113     1.0063     4.0017     2.6845 
   H  25    2.9489     1.9037     3.1229     1.7777     4.6777     3.5054 
   H  26    4.0131     0.6200     1.8397     2.2901     3.5192     3.3533 
   H  27    4.0131     3.5192     1.8397     3.3533     0.6200     2.2901 
   H  28    3.6167     4.8282     3.1512     3.8981     1.5967     2.1944 
   H  29    2.9898     4.0507     2.4059     3.1101     1.0812     1.4332 
   H  30    4.7390     4.9156     3.1995     4.5067     1.5200     3.0634 
   H  31    5.1927     5.7415     4.0130     5.1927     2.2900     3.6200 
   H  32    4.5067     5.5323     3.8121     4.7390     2.1114     3.0634 
   H  33    1.1766     4.1517     3.1879     2.5121     3.0148     1.4956 
   H  34    1.6200     4.9341     4.0601     3.2380     3.8242     2.3716 
   H  35    1.1766     4.6403     4.0750     2.9083     4.2047     2.5558 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.4142     0.0000 
   C  10    1.0000     1.4142     2.0000     0.0000 
   C  11    1.7321     2.6458     2.3942     1.5060     0.0000 
   C  12    3.4641     4.3589     4.0576     3.0880     1.7320     0.0000 
   C  13    5.1962     6.0828     5.7617     4.7754     3.4641     1.7321 
   C  14    3.0000     3.6055     3.8982     2.1918     1.7320     1.7320 
   C  15    6.0828     7.0000     6.5724     5.7275     4.3589     2.6458 
   C  16    4.5826     5.0000     5.5372     3.6524     3.4641     3.0000 
   H  17    1.1766     0.6200     1.9037     1.0697     2.5121     4.1517 
   H  18    1.6199     0.6200     1.9037     1.9037     3.2380     4.9339 
   H  19    1.1766     0.6200     1.0698     1.9037     2.9083     4.6402 
   H  20    1.1766     1.0697     0.6200     2.0938     2.8243     4.5352 
   H  21    1.6200     1.9038     0.6201     2.6200     2.9036     4.4985 
   H  22    1.1766     1.9038     0.6201     2.0938     2.0631     3.6233 
   H  23    1.1766     1.9038     2.0939     0.6201     0.8901     2.4900 
   H  24    1.6200     1.9038     2.6200     0.6201     1.6789     3.0021 
   H  25    1.1766     1.0698     2.0939     0.6200     2.1242     3.6932 
   H  26    1.4158     2.3715     1.3894     2.0194     1.4158     2.8292 
   H  27    4.4727     5.4429     4.8369     4.3145     2.8292     1.4158 
   H  28    5.6148     6.4607     6.2405     5.1097     3.8917     2.1829 
   H  29    4.8210     5.6637     5.4647     4.3154     3.1021     1.4155 
   H  30    5.8449     6.7943     6.2545     5.5863     4.1517     2.5121 
   H  31    6.6486     7.5792     7.0993     6.3252     4.9339     3.2380 
   H  32    6.3723     7.2530     6.9313     5.9304     4.6402     2.9083 
   H  33    4.5067     5.0383     5.4176     3.6429     3.1995     2.4825 
   H  34    5.1928     5.6200     6.1399     4.2698     4.0130     3.3533 
   H  35    4.7390     5.0383     5.7217     3.7654     3.8121     3.5505 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.0000     0.0000 
   C  15    1.0000     4.0000     0.0000 
   C  16    3.4641     1.7320     4.3589     0.0000 
   H  17    5.8449     3.1879     6.7943     4.4738     0.0000 
   H  18    6.6486     4.0601     7.5792     5.3370     0.8768     0.0000 
   H  19    6.3723     4.0750     7.2530     5.5456     1.2399     0.8768 
   H  20    6.2578     4.1762     7.0993     5.7362     1.6639     1.4142 
   H  21    6.1679     4.4769     6.9313     6.1363     2.4531     2.2910 
   H  22    5.2915     3.7041     6.0630     5.4022     2.2910     2.4531 
   H  23    4.1962     1.8243     5.1350     3.4444     1.6640     2.4531 
   H  24    4.6051     1.7907     5.5863     3.0975     1.4142     2.2910 
   H  25    5.3636     2.6548     6.3252     3.9477     0.5374     1.4142 
   H  26    4.4727     3.1408     5.2331     4.8708     2.5835     2.9787 
   H  27    1.4158     3.1408     1.8396     4.2101     5.3411     6.0492 
   H  28    0.6199     3.1671     1.0812     3.3039     6.1763     7.0056 
   H  29    0.6200     2.4267     1.5968     2.8556     5.3830     6.2095 
   H  30    1.1766     4.0477     0.6200     4.6403     6.6403     7.3896 
   H  31    1.6199     4.6200     0.6200     4.9340     7.3896     8.1643 
   H  32    1.1766     4.0478     0.6200     4.1517     7.0000     7.8134 
   H  33    2.8442     1.5200     3.7437     0.6200     4.5589     5.4345 
   H  34    3.5191     2.2901     4.3318     0.6201     5.0926     5.9543 
   H  35    4.0841     2.1114     4.9753     0.6200     4.4738     5.3106 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.5374     0.0000 
   H  21    1.4143     0.8769     0.0000 
   H  22    1.6640     1.2400     0.8769     0.0000 
   H  23    2.2910     2.3532     2.6924     2.0000     0.0000 
   H  24    2.4531     2.6923     3.2401     2.6924     0.8769     0.0000 
   H  25    1.6639     2.0000     2.6924     2.3532     1.2400     0.8768 
   H  26    2.3115     1.9847     1.6997     0.8309     1.6847     2.5236 
   H  27    5.6117     5.3967     5.1480     4.2936     3.6952     4.3310 
   H  28    6.7900     6.7112     6.6743     5.7977     4.5584     4.8739 
   H  29    5.9955     5.9249     5.9137     5.0387     3.7615     4.0942 
   H  30    7.0000     6.8061     6.5724     5.7169     4.9770     5.5117 
   H  31    7.8134     7.6402     7.4328     6.5723     5.7274     6.1977 
   H  32    7.5486     7.4328     7.3251     6.4503     5.3604     5.7275 
   H  33    5.5456     5.6798     5.9967     5.2162     3.3360     3.1480 
   H  34    6.1647     6.3504     6.7349     5.9865     4.0460     3.7175 
   H  35    5.6144     5.8580     6.3338     5.6505     3.6562     3.1699 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    2.4672     0.0000 
   H  27    4.9339     3.4642     0.0000 
   H  28    5.6751     4.9904     2.0354     0.0000 
   H  29    4.8851     4.2428     1.6620     0.7971     0.0000 
   H  30    6.1976     4.8869     1.4244     1.5200     1.7880     0.0000 
   H  31    6.9268     5.7415     2.2900     1.6309     2.2128     0.8768 
   H  32    6.5095     5.6264     2.3470     0.8924     1.6344     1.2399 
   H  33    4.0225     4.6147     3.6260     2.6958     2.2362     4.0203 
   H  34    4.5672     5.4271     4.4422     3.2523     2.9449     4.6864 
   H  35    3.9694     5.1887     4.8031     3.9157     3.4752     5.2602 

              H  31      H  32      H  33      H  34      H  35
              -------------------------------------------------------
   H  31    0.0000 
   H  32    0.8768     0.0000 
   H  33    4.3236     3.5548     0.0000 
   H  34    4.8707     4.0417     0.8768     0.0000 
   H  35    5.5465     4.7546     1.2399     0.8769     0.0000 



ATOMIC CHARGES
   S   1   -0.0892521450
   N   2   -0.3085776153
   N   3   -0.1810787031
   N   4   -0.1886868732
   N   5   -0.3135871391
   N   6   -0.1886983731
   C   7    0.0263715308
   C   8   -0.0442254708
   C   9   -0.0442254708
   C  10   -0.0442254708
   C  11    0.2208378466
   C  12    0.2204376772
   C  13    0.0089668262
   C  14    0.1940321495
   C  15   -0.0495244204
   C  16   -0.0106202845
   H  17    0.0250049105
   H  18    0.0250049105
   H  19    0.0250049105
   H  20    0.0250049105
   H  21    0.0250049105
   H  22    0.0250049105
   H  23    0.0250049105
   H  24    0.0250049105
   H  25    0.0250049105
   H  26    0.1494209524
   H  27    0.1488915375
   H  28    0.0459233367
   H  29    0.0459233367
   H  30    0.0244709417
   H  31    0.0244709417
   H  32    0.0244709417
   H  33    0.0344799177
   H  34    0.0344799177
   H  35    0.0344799177


BOND ANGLES
  14    1   16  Car   S3   C3    120.001
   7    2   11   C3  Npl  Car    120.001
   7    2   26   C3  Npl   HC    120.001
  11    2   26  Car  Npl   HC    119.998
  11    3   12  Car  Nar  Car    119.999
  11    4   14  Car  Nar  Car    120.001
  12    5   13  Car  Npl   C3    120.001
  12    5   27  Car  Npl   HC    119.998
  13    5   27   C3  Npl   HC    120.001
  12    6   14  Car  Nar  Car    120.001
   2    7    8  Npl   C3   C3    179.974
   2    7    9  Npl   C3   C3     90.000
   2    7   10  Npl   C3   C3     90.000
   8    7    9   C3   C3   C3     90.000
   8    7   10   C3   C3   C3     90.000
   9    7   10   C3   C3   C3    179.974
   7    8   17   C3   C3   HC     89.999
   7    8   18   C3   C3   HC    179.974
   7    8   19   C3   C3   HC     90.001
  17    8   18   HC   C3   HC     90.000
  17    8   19   HC   C3   HC    179.974
  18    8   19   HC   C3   HC     90.000
   7    9   20   C3   C3   HC     89.999
   7    9   21   C3   C3   HC    179.974
   7    9   22   C3   C3   HC     89.996
  20    9   21   HC   C3   HC     90.005
  20    9   22   HC   C3   HC    179.974
  21    9   22   HC   C3   HC     90.000
   7   10   23   C3   C3   HC     90.004
   7   10   24   C3   C3   HC    179.974
   7   10   25   C3   C3   HC     90.001
  23   10   24   HC   C3   HC     90.000
  23   10   25   HC   C3   HC    179.974
  24   10   25   HC   C3   HC     89.995
   2   11    3  Npl  Car  Nar    120.001
   2   11    4  Npl  Car  Nar    119.998
   3   11    4  Nar  Car  Nar    120.001
   3   12    5  Nar  Car  Npl    120.001
   3   12    6  Nar  Car  Nar    120.001
   5   12    6  Npl  Car  Nar    119.998
   5   13   15  Npl   C3   C3    119.999
   5   13   28  Npl   C3   HC    160.002
   5   13   29  Npl   C3   HC     79.993
  15   13   28   C3   C3   HC     80.000
  15   13   29   C3   C3   HC    160.009
  28   13   29   HC   C3   HC     80.009
   1   14    4   S3  Car  Nar    120.001
   1   14    6   S3  Car  Nar    120.001
   4   14    6  Nar  Car  Nar    119.999
  13   15   30   C3   C3   HC     89.999
  13   15   31   C3   C3   HC    179.974
  13   15   32   C3   C3   HC     90.001
  30   15   31   HC   C3   HC     90.000
  30   15   32   HC   C3   HC    179.974
  31   15   32   HC   C3   HC     90.000
   1   16   33   S3   C3   HC     90.001
   1   16   34   S3   C3   HC    179.974
   1   16   35   S3   C3   HC     89.999
  33   16   34   HC   C3   HC     89.995
  33   16   35   HC   C3   HC    179.974
  34   16   35   HC   C3   HC     90.005


TORSION ANGLES
  16    1   14    4    179.974
  16    1   14    6      0.026
  14    1   16   33      0.026
  14    1   16   34      0.026
  14    1   16   35    179.974
  11    2    7    8    179.974
  11    2    7    9    179.974
  11    2    7   10      0.026
  26    2    7    8      0.026
  26    2    7    9      0.026
  26    2    7   10    179.974
   7    2   11    3    179.974
   7    2   11    4      0.026
  26    2   11    3      0.026
  26    2   11    4    179.974
  12    3   11    2    179.974
  12    3   11    4      0.026
  11    3   12    5    179.974
  11    3   12    6      0.026
  14    4   11    2    179.974
  14    4   11    3      0.026
  11    4   14    1    179.974
  11    4   14    6      0.026
  13    5   12    3    179.974
  13    5   12    6      0.026
  27    5   12    3      0.026
  27    5   12    6    179.974
  12    5   13   15    179.974
  12    5   13   28      0.026
  12    5   13   29      0.026
  27    5   13   15      0.026
  27    5   13   28    179.974
  27    5   13   29    179.974
  14    6   12    3      0.026
  14    6   12    5    179.974
  12    6   14    1    179.974
  12    6   14    4      0.026
   2    7    8   17    179.974
   2    7    8   18    179.974
   2    7    8   19      0.026
   9    7    8   17    179.974
   9    7    8   18    179.974
   9    7    8   19      0.026
  10    7    8   17      0.026
  10    7    8   18      0.026
  10    7    8   19    179.974
   2    7    9   20    179.974
   2    7    9   21      0.026
   2    7    9   22      0.026
   8    7    9   20      0.026
   8    7    9   21    179.974
   8    7    9   22    179.974
  10    7    9   20    179.974
  10    7    9   21      0.026
  10    7    9   22      0.026
   2    7   10   23      0.026
   2    7   10   24    179.974
   2    7   10   25    179.974
   8    7   10   23    179.974
   8    7   10   24      0.026
   8    7   10   25      0.026
   9    7   10   23      0.026
   9    7   10   24    179.974
   9    7   10   25    179.974
   5   13   15   30      0.026
   5   13   15   31      0.026
   5   13   15   32    179.974
  28   13   15   30    179.974
  28   13   15   31    179.974
  28   13   15   32      0.026
  29   13   15   30    179.974
  29   13   15   31    179.974
  29   13   15   32      0.026