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1-[(4-bromo-2-thienyl)methyl]piperazine
1-[(4-bromo-2-thienyl)methyl]piperazine
ID: BP-11166
Supplier:BroadPharm

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SMILES:c1(cc(cs1)Br)CN1CCNCC1	
FORMULA: C9H13BrN2S
MASS: 261.1819
EXACT MASS: 259.9982814
INTERATOMIC DISTANCES

              C   1      C   2      S   3      C   4      C   5      N   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2497     0.0000 
   S   3    1.2484     2.0218     0.0000 
   C   4    2.0226     1.2478     2.0256     0.0000 
   C   5    2.0240     2.0237     1.2528     1.2543     0.0000 
   N   6    2.1625     3.3431     2.6065     4.1626     3.8249     0.0000 
   N   7    4.5100     5.7504     4.4625     6.3673     5.6932     2.5050 
   C   8    1.2507     2.2281     2.2259     3.2348     3.2365     1.2471 
  Br   9    3.2382     2.2316     3.2383     1.2521     2.2294     5.3954 
   C  10    3.3054     4.3891     3.8568     5.3278     5.0689     1.2507 
   C  11    2.4978     3.7429     2.2917     4.2247     3.5259     1.2500 
   C  12    3.7484     4.9930     3.4339     5.4247     4.6149     2.1654 
   C  13    4.3333     5.4985     4.6320     6.3262     5.8830     2.1708 

              N   7      C   8     Br   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    3.7521     0.0000 
  Br   9    7.6188     4.4047     0.0000 
   C  10    2.1676     2.1625     6.5354     0.0000 
   C  11    2.1708     2.1634     5.4721     2.1654     0.0000 
   C  12    1.2543     3.3055     6.6617     2.5000     1.2507     0.0000 
   C  13    1.2500     3.3096     7.5639     1.2543     2.5050     2.1676 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.0239533633
   C   2    0.0107490865
   S   3   -0.0888692926
   C   4    0.0412483854
   C   5    0.0418394616
   N   6   -0.2660159592
   N   7   -0.2151149196
   C   8    0.1057503652
  Br   9   -0.0484570043
   C  10    0.0914174213
   C  11    0.0914174213
   C  12    0.1060408356
   C  13    0.1060408356


BOND ANGLES
   2    1    3  Car  Car   S2    108.059
   2    1    8  Car  Car   C3    126.018
   3    1    8   S2  Car   C3    125.923
   1    2    4  Car  Car  Car    108.159
   1    3    5  Car   S2  Car    108.035
   2    4    9  Car  Car   Br    126.428
   2    4    5  Car  Car  Car    107.956
   5    4    9  Car  Car   Br    125.616
   3    5    4   S2  Car  Car    107.792
   8    6   10   C3   N3   C3    119.941
   8    6   11   C3   N3   C3    120.077
  10    6   11   C3   N3   C3    119.982
  12    7   13   C3   N3   C3    119.887
   1    8    6  Car   C3   N3    119.941
   6   10   13   N3   C3   C3    120.131
   6   11   12   N3   C3   C3    119.982
   7   12   11   N3   C3   C3    120.131
   7   13   10   N3   C3   C3    119.887


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