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1-Phenyl-3-(2-pyridyl)-2-thiourea
1-Phenyl-3-(2-pyridyl)-2-thiourea ID: API-42763
CAS:886-60-2
Supplier:APIchem

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SMILES:S=C(Nc1ccccc1)Nc1ncccc1	ChemMol.com
FORMULA: C12H11N3S
MASS: 229.3008
EXACT MASS: 229.0673684
INTERATOMIC DISTANCES

              S   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    1.7320     0.0000 
   N   3    1.7320     1.7320     0.0000 
   N   4    3.0000     3.4641     1.7321     0.0000 
   C   5    2.0000     1.0001     2.6458     4.3590     0.0000 
   C   6    1.7321     1.7321     3.0000     4.5826     1.0000     0.0000 
   C   7    3.0000     1.7321     3.4641     5.1962     1.0000     1.7320 
   C   8    2.0000     2.6458     1.0001     1.0000     3.4642     3.6056 
   C   9    1.0000     1.0000     1.0000     2.6458     1.7321     2.0000 
   C  10    2.6458     2.6458     4.0000     5.5678     1.7320     1.0000 
   C  11    3.6055     2.6458     4.3589     6.0828     1.7320     2.0000 
   C  12    3.4641     3.0000     4.5826     6.2450     2.0000     1.7320 
   C  13    1.7321     3.0000     1.7321     1.7320     3.6056     3.4642 
   C  14    2.6458     4.0000     2.6458     2.0000     4.5826     4.3590 
   C  15    3.4641     4.5826     3.0000     1.7320     5.2915     5.1962 
   C  16    3.6055     4.3589     2.6458     1.0000     5.1962     5.2915 
   H  17    2.2901     0.6200     1.8396     3.5191     1.4158     2.2901 
   H  18    1.2347     1.8397     2.7430     4.2029     1.4158     0.6201 
   H  19    3.3533     1.8397     3.5191     5.2331     1.4158     2.2901 
   H  20    2.2901     1.8396     0.6200     1.8397     2.8292     3.3533 
   H  21    2.8292     3.1408     4.3433     5.8194     2.2901     1.4158 
   H  22    4.2100     3.1408     4.8707     6.6018     2.2900     2.6199 
   H  23    4.0130     3.6200     5.1927     6.8428     2.6199     2.2900 
   H  24    1.2347     2.7430     1.8397     2.2901     3.2070     2.9436 
   H  25    2.8292     4.3433     3.1408     2.6200     4.8213     4.4727 
   H  26    4.0130     5.1927     3.6200     2.2900     5.8809     5.7415 
   H  27    4.2100     4.8707     3.1408     1.4157     5.7415     5.8809 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.3590     0.0000 
   C   9    2.6458     1.7321     0.0000 
   C  10    2.0000     4.5826     3.0000     0.0000 
   C  11    1.0000     5.1962     3.4641     1.7320     0.0000 
   C  12    1.7320     5.2915     3.6055     1.0000     1.0000     0.0000 
   C  13    4.5826     1.0000     2.0000     4.3590     5.2915     5.1962 
   C  14    5.5678     1.7320     3.0000     5.1962     6.2450     6.0828 
   C  15    6.2450     2.0000     3.6055     6.0828     7.0000     6.9282 
   C  16    6.0828     1.7320     3.4641     6.2450     6.9282     7.0000 
   H  17    1.8397     2.8292     1.4158     3.1408     2.8292     3.3533 
   H  18    2.2901     3.2070     1.7732     1.4158     2.6200     2.2901 
   H  19    0.6200     4.4727     2.8292     2.6200     1.4158     2.2901 
   H  20    3.5191     1.4158     1.4158     4.3433     4.4726     4.8212 
   H  21    2.6200     4.8213     3.3533     0.6200     2.2901     1.4158 
   H  22    1.4157     5.7415     4.0130     2.2900     0.6200     1.4158 
   H  23    2.2900     5.8809     4.2100     1.4157     1.4158     0.6200 
   H  24    4.2029     1.4158     1.7732     3.7980     4.8399     4.6695 
   H  25    5.8194     2.2901     3.3533     5.2331     6.4222     6.1648 
   H  26    6.8428     2.6199     4.2100     6.6018     7.5792     7.4715 
   H  27    6.6018     2.2900     4.0130     6.8428     7.4715     7.5792 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7320     1.0000     0.0000 
   C  16    2.0000     1.7320     1.0000     0.0000 
   H  17    3.3533     4.3433     4.8212     4.4726     0.0000 
   H  18    2.9436     3.7980     4.6695     4.8399     2.4522     0.0000 
   H  19    4.8213     5.8194     6.4222     6.1648     1.7321     2.8059 
   H  20    2.2901     3.1408     3.3533     2.8292     1.7320     3.1864 
   H  21    4.4727     5.2331     6.1648     6.4222     3.6739     1.6200 
   H  22    5.8809     6.8428     7.5792     7.4715     3.2380     3.2400 
   H  23    5.7415     6.6018     7.4715     7.5792     3.9665     2.8059 
   H  24    0.6201     1.4158     2.2901     2.6200     3.1864     2.3902 
   H  25    1.4158     0.6200     1.4158     2.2901     4.7432     3.8787 
   H  26    2.2900     1.4157     0.6200     1.4158     5.4399     5.1961 
   H  27    2.6199     2.2900     1.4158     0.6200     4.9339     5.4428 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.4641     0.0000 
   H  21    3.2400     4.7432     0.0000 
   H  22    1.6199     4.9339     2.8059     0.0000 
   H  23    2.8059     5.4399     1.6199     1.6200     0.0000 
   H  24    4.5048     2.4522     3.8787     5.4428     5.1961     0.0000 
   H  25    6.1236     3.6739     5.1962     7.0323     6.6486     1.6200 
   H  26    7.0323     3.9665     6.6486     8.1643     8.0020     2.8059 
   H  27    6.6486     3.2380     7.0323     8.0020     8.1643     3.2400 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    1.6199     0.0000 
   H  27    2.8059     1.6200     0.0000 



ATOMIC CHARGES
   S   1   -0.0181953756
   N   2   -0.2966031702
   N   3   -0.2815947135
   N   4   -0.2401524145
   C   5    0.0325753913
   C   6   -0.0405008052
   C   7   -0.0405008052
   C   8    0.1241032844
   C   9    0.1398698976
   C  10   -0.0600072941
   C  11   -0.0600072941
   C  12   -0.0616448890
   C  13   -0.0215321891
   C  14   -0.0570781556
   C  15   -0.0434660978
   C  16    0.0296922075
   H  17    0.1538326622
   H  18    0.0636046060
   H  19    0.0636046060
   H  20    0.1552451506
   H  21    0.0618152821
   H  22    0.0618152821
   H  23    0.0617595600
   H  24    0.0651852408
   H  25    0.0619092114
   H  26    0.0632665873
   H  27    0.0830042344


BOND ANGLES
   5    2    9  Car  Nam   C2    120.001
   5    2   17  Car  Nam   HC    119.998
   9    2   17   C2  Nam   HC    120.001
   8    3    9  Car  Nam   C2    120.001
   8    3   20  Car  Nam   HC    119.998
   9    3   20   C2  Nam   HC    120.001
   8    4   16  Car  Nar  Car    119.999
   2    5    6  Nam  Car  Car    119.998
   2    5    7  Nam  Car  Car    120.001
   6    5    7  Car  Car  Car    120.001
   5    6   10  Car  Car  Car    120.001
   5    6   18  Car  Car   HC    119.997
  10    6   18  Car  Car   HC    120.002
   5    7   11  Car  Car  Car    119.999
   5    7   19  Car  Car   HC    120.001
  11    7   19  Car  Car   HC    120.001
   3    8    4  Nam  Car  Nar    120.001
   3    8   13  Nam  Car  Car    119.998
   4    8   13  Nar  Car  Car    120.001
   1    9    2   S2   C2  Nam    120.001
   1    9    3   S2   C2  Nam    120.001
   2    9    3  Nam   C2  Nam    119.999
   6   10   12  Car  Car  Car    119.999
   6   10   21  Car  Car   HC    120.001
  12   10   21  Car  Car   HC    120.001
   7   11   12  Car  Car  Car    120.001
   7   11   22  Car  Car   HC    119.998
  12   11   22  Car  Car   HC    120.002
  10   12   11  Car  Car  Car    120.001
  10   12   23  Car  Car   HC    119.998
  11   12   23  Car  Car   HC    120.002
   8   13   14  Car  Car  Car    120.001
   8   13   24  Car  Car   HC    119.997
  14   13   24  Car  Car   HC    120.002
  13   14   15  Car  Car  Car    119.999
  13   14   25  Car  Car   HC    120.001
  15   14   25  Car  Car   HC    120.001
  14   15   16  Car  Car  Car    120.001
  14   15   26  Car  Car   HC    119.998
  16   15   26  Car  Car   HC    120.002
   4   16   15  Nar  Car  Car    120.001
   4   16   27  Nar  Car   HC    119.998
  15   16   27  Car  Car   HC    120.002


TORSION ANGLES
   9    2    5    6      0.026
   9    2    5    7    179.974
  17    2    5    6    179.974
  17    2    5    7      0.026
   5    2    9    1      0.026
   5    2    9    3    179.974
  17    2    9    1    179.974
  17    2    9    3      0.026
   9    3    8    4    179.974
   9    3    8   13      0.026
  20    3    8    4      0.026
  20    3    8   13    179.974
   8    3    9    1      0.026
   8    3    9    2    179.974
  20    3    9    1    179.974
  20    3    9    2      0.026
  16    4    8    3    179.974
  16    4    8   13      0.026
   8    4   16   15      0.026
   8    4   16   27    179.974
   2    5    6   10    179.974
   2    5    6   18      0.026
   7    5    6   10      0.026
   7    5    6   18    179.974
   2    5    7   11    179.974
   2    5    7   19      0.026
   6    5    7   11      0.026
   6    5    7   19    179.974
   5    6   10   12      0.026
   5    6   10   21    179.974
  18    6   10   12    179.974
  18    6   10   21      0.026
   5    7   11   12      0.026
   5    7   11   22    179.974
  19    7   11   12    179.974
  19    7   11   22      0.026
   3    8   13   14    179.974
   3    8   13   24      0.026
   4    8   13   14      0.026
   4    8   13   24    179.974
   6   10   12   11      0.026
   6   10   12   23    179.974
  21   10   12   11    179.974
  21   10   12   23      0.026
   7   11   12   10      0.026
   7   11   12   23    179.974
  22   11   12   10    179.974
  22   11   12   23      0.026
   8   13   14   15      0.026
   8   13   14   25    179.974
  24   13   14   15    179.974
  24   13   14   25      0.026
  13   14   15   16      0.026
  13   14   15   26    179.974
  25   14   15   16    179.974
  25   14   15   26      0.026
  14   15   16    4      0.026
  14   15   16   27    179.974
  26   15   16    4    179.974
  26   15   16   27      0.026