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4-(DIMETHYLAMINO)PHENYL ISOTHIOCYANATE
4-(DIMETHYLAMINO)PHENYL ISOTHIOCYANATE
ID: BP-11144
CAS:2131-64-8
Supplier:BroadPharm

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SMILES:C(=Nc1ccc(N(C)C)cc1)=S	
FORMULA: C9H10N2S
MASS: 178.2541
EXACT MASS: 178.0564693
INTERATOMIC DISTANCES

              C   1      N   2      S   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.4279     0.0000 
   S   3    1.4337     2.8616     0.0000 
   C   4    4.9630     4.2989     5.9093     0.0000 
   N   5    6.3542     5.7324     7.2137     1.4335     0.0000 
   C   6    4.8129     3.7893     6.0096     1.4350     2.4864     0.0000 
   C   7    4.0475     3.7781     4.7550     1.4418     2.4946     2.4848 
   C   8    2.3471     1.4399     3.6145     2.8590     4.2925     2.4708 
   C   9    3.6898     2.4825     5.0202     2.4892     3.7989     1.4345 
   C  10    2.6291     2.4724     3.4385     2.4749     3.7869     2.8519 
   C  11    6.9320     6.5735     7.5519     2.4920     1.4429     3.8050 
   C  12    7.4087     6.5860     8.4004     2.4924     1.4294     2.8919 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4680     0.0000 
   C   9    2.8689     1.4281     0.0000 
   C  10    1.4200     1.4206     2.4731     0.0000 
   C  11    2.8852     5.1691     4.9812     4.3052     0.0000 
   C  12    3.8081     5.1762     4.3264     4.9673     2.4735     0.0000 




ATOMIC CHARGES
   C   1    0.0414792145
   N   2   -0.1961005558
   S   3    0.0206658351
   C   4    0.0480357419
   N   5   -0.3040642672
   C   6    0.0160875688
   C   7    0.0160875688
   C   8    0.0910558091
   C   9    0.0211409972
   C  10    0.0211409972
   C  11    0.1122355451
   C  12    0.1122355451


BOND ANGLES
   2    1    3   N2   C1   S2    179.974
   1    2    8   C1   N2  Car    109.857
   5    4    7  Npl  Car  Car    120.358
   6    4    7  Car  Car  Car    119.473
   5    4    6  Npl  Car  Car    120.170
   4    5   11  Car  Npl   C3    120.069
   4    5   12  Car  Npl   C3    121.045
  11    5   12   C3  Npl   C3    118.886
   4    6    9  Car  Car  Car    120.334
   4    7   10  Car  Car  Car    119.720
   2    8    9   N2  Car  Car    119.901
   2    8   10   N2  Car  Car    119.611
   9    8   10  Car  Car  Car    120.488
   6    9    8  Car  Car  Car    119.343
   7   10    8  Car  Car  Car    120.642


TORSION ANGLES
   8    2    1    3    179.974
   5    4    7   10    179.974
   6    4    7   10      0.026
  11    5    4    7      0.026
  11    5    4    6    179.974
  12    5    4    7    179.974
  12    5    4    6      0.026
   4    6    9    8      0.026
   4    7   10    8      0.026
   9    8    2    1    179.974
  10    8    2    1      0.026
   6    9    8    2    179.974
   6    9    8   10      0.026
   7   10    8    2    179.974
   7   10    8    9      0.026
   9    6    4    7      0.026
   9    6    4    5    179.974