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4-pyridylthiourea
4-pyridylthiourea ID: AN-30930
CAS:164670-44-4
Supplier:AN PharmaTech Co Ltd

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SMILES:S=C(Nc1ccncc1)N	2737249
FORMULA: C6H7N3S
MASS: 153.2049
EXACT MASS: 153.0360682
INTERATOMIC DISTANCES

              S   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   N   2    1.7321     0.0000 
   N   3    3.4641     3.0000     0.0000 
   N   4    1.7321     1.7320     4.5826     0.0000 
   C   5    2.0000     1.0000     2.0000     2.6457     0.0000 
   C   6    1.7321     1.7320     1.7320     3.0000     1.0000     0.0000 
   C   7    3.0000     1.7320     1.7320     3.4641     1.0000     1.7320 
   C   8    2.6458     2.6457     1.0000     4.0000     1.7320     1.0000 
   C   9    3.6056     2.6457     1.0000     4.3589     1.7320     2.0000 
   C  10    1.0001     1.0000     3.6055     1.0000     1.7320     2.0000 
   H  11    1.2347     1.8397     2.2901     2.7431     1.4158     0.6201 
   H  12    3.3533     1.8396     2.2900     3.5191     1.4157     2.2900 
   H  13    2.2901     0.6200     3.3533     1.8396     1.4158     2.2900 
   H  14    2.8292     3.1408     1.4158     4.3433     2.2901     1.4158 
   H  15    4.2100     3.1407     1.4157     4.8707     2.2900     2.6199 
   H  16    1.8397     2.2901     5.0104     0.6201     3.1408     3.3533 
   H  17    2.2901     1.8397     4.8212     0.6200     2.8292     3.3533 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    2.6457     3.0000     3.4641     0.0000 
   H  11    2.2901     1.4158     2.6200     1.7733     0.0000 
   H  12    0.6200     2.6199     1.4158     2.8291     2.8059     0.0000 
   H  13    1.8397     3.1407     2.8292     1.4157     2.4522     1.7320 
   H  14    2.6200     0.6201     2.2901     3.3533     1.6200     3.2400 
   H  15    1.4158     2.2900     0.6200     4.0130     3.2400     1.6200 
   H  16    4.0130     4.3433     4.8708     1.4158     3.0000     4.1077 
   H  17    3.5191     4.3433     4.4726     1.4158     3.1864     3.4641 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    3.6739     0.0000 
   H  15    3.2380     2.8059     0.0000 
   H  16    2.4522     4.6200     5.4053     0.0000 
   H  17    1.7320     4.7432     4.9340     1.0739     0.0000 



ATOMIC CHARGES
   S   1   -0.0187644784
   N   2   -0.2969730531
   N   3   -0.2631405114
   N   4   -0.3403817155
   C   5    0.0354454666
   C   6   -0.0223578046
   C   7   -0.0223578046
   C   8    0.0293049774
   C   9    0.0293049774
   C  10    0.1319266461
   H  11    0.0651196333
   H  12    0.0651196333
   H  13    0.1538186657
   H  14    0.0829922354
   H  15    0.0829922354
   H  16    0.1439754484
   H  17    0.1439754484


BOND ANGLES
   5    2   10  Car  Nam   C2    120.001
   5    2   13  Car  Nam   HC    120.002
  10    2   13   C2  Nam   HC    119.998
   8    3    9  Car  Nar  Car    119.999
  10    4   16   C2  Nam   HC    119.997
  10    4   17   C2  Nam   HC    120.002
  16    4   17   HC  Nam   HC    120.001
   2    5    6  Nam  Car  Car    120.001
   2    5    7  Nam  Car  Car    120.001
   6    5    7  Car  Car  Car    119.999
   5    6    8  Car  Car  Car    120.001
   5    6   11  Car  Car   HC    120.002
   8    6   11  Car  Car   HC    119.997
   5    7    9  Car  Car  Car    120.001
   5    7   12  Car  Car   HC    119.998
   9    7   12  Car  Car   HC    120.002
   3    8    6  Nar  Car  Car    120.001
   3    8   14  Nar  Car   HC    120.002
   6    8   14  Car  Car   HC    119.997
   3    9    7  Nar  Car  Car    120.001
   3    9   15  Nar  Car   HC    119.998
   7    9   15  Car  Car   HC    120.002
   1   10    2   S2   C2  Nam    120.001
   1   10    4   S2   C2  Nam    119.998
   2   10    4  Nam   C2  Nam    120.001


TORSION ANGLES
  10    2    5    6      0.026
  10    2    5    7    179.974
  13    2    5    6    179.974
  13    2    5    7      0.026
   5    2   10    1      0.026
   5    2   10    4    179.974
  13    2   10    1    179.974
  13    2   10    4      0.026
   9    3    8    6      0.026
   9    3    8   14    179.974
   8    3    9    7      0.026
   8    3    9   15    179.974
  16    4   10    1      0.026
  16    4   10    2    179.974
  17    4   10    1    179.974
  17    4   10    2      0.026
   2    5    6    8    179.974
   2    5    6   11      0.026
   7    5    6    8      0.026
   7    5    6   11    179.974
   2    5    7    9    179.974
   2    5    7   12      0.026
   6    5    7    9      0.026
   6    5    7   12    179.974
   5    6    8    3      0.026
   5    6    8   14    179.974
  11    6    8    3    179.974
  11    6    8   14      0.026
   5    7    9    3      0.026
   5    7    9   15    179.974
  12    7    9    3    179.974
  12    7    9   15      0.026