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1H-thieno[3,2-d]pyrimidine-2,4-dione
1H-thieno[3,2-d]pyrimidine-2,4-dione ID: AN-5073
CAS:16233-51-5
Supplier:AN PharmaTech Co Ltd

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SMILES:s1c2c([nH]c(=O)[nH]c2=O)cc1	7059273
FORMULA: C6H4N2O2S
MASS: 168.1732
EXACT MASS: 167.9993484
INTERATOMIC DISTANCES

              S   1      O   2      O   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    2.1710     0.0000 
   O   3    3.9773     3.4641     0.0000 
   N   4    2.5576     3.0000     1.7320     0.0000 
   N   5    2.6956     1.7320     1.7320     1.7320     0.0000 
   C   6    1.6117     2.6458     2.6458     1.0001     2.0000     0.0000 
   C   7    0.9941     1.7321     3.0000     1.7321     1.7321     1.0000 
   C   8    1.8228     1.0000     2.6457     2.0000     1.0000     1.7321 
   C   9    1.6094     3.3393     3.5497     1.8228     2.9792     0.9941 
   C  10    2.9792     2.6457     1.0000     1.0000     1.0000     1.7321 
   C  11    0.9940     3.1210     4.2473     2.5962     3.3000     1.6094 
   H  12    3.0271     3.6200     1.8396     0.6200     2.2901     1.4158 
   H  13    2.2071     3.9419     3.7576     2.0432     3.4394     1.4478 
   H  14    3.2152     1.8396     1.8397     2.2900     0.6200     2.6200 
   H  15    1.4478     3.6188     4.8521     3.1774     3.9140     2.2072 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0001     0.0000 
   C   9    1.6117     2.5576     0.0000 
   C  10    2.0000     1.7320     2.6956     0.0000 
   C  11    1.6094     2.5962     0.9940     3.3000     0.0000 
   H  12    2.2901     2.6200     1.9872     1.4158     2.8922     0.0000 
   H  13    2.2100     3.1226     0.6200     3.0069     1.4478     2.0176 
   H  14    2.2901     1.4157     3.5979     1.4158     3.8842     2.8059 
   H  15    2.2072     3.1774     1.4478     3.9140     0.6200     3.4235 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    4.0584     0.0000 
   H  15    1.7220     4.4924     0.0000 



ATOMIC CHARGES
   S   1   -0.0898499306
   O   2   -0.2664904296
   O   3   -0.2466767861
   N   4   -0.3066996538
   N   5   -0.2741506563
   C   6    0.0627669944
   C   7    0.0999565309
   C   8    0.2683227225
   C   9   -0.0304411851
   C  10    0.3272129048
   C  11   -0.0215874050
   H  12    0.1704168229
   H  13    0.0643553722
   H  14    0.1734571499
   H  15    0.0694075489


BOND ANGLES
   7    1   11  Car   S2  Car    108.101
   6    4   10  Car  Nar  Car    120.001
   6    4   12  Car  Nar   HC    119.998
  10    4   12  Car  Nar   HC    120.001
   8    5   10  Car  Nar  Car    120.001
   8    5   14  Car  Nar   HC    119.998
  10    5   14  Car  Nar   HC    120.002
   4    6    7  Nar  Car  Car    119.998
   4    6    9  Nar  Car  Car    132.152
   7    6    9  Car  Car  Car    107.850
   1    7    6   S2  Car  Car    107.850
   1    7    8   S2  Car  Car    132.152
   6    7    8  Car  Car  Car    119.998
   2    8    5   O2  Car  Nar    120.001
   2    8    7   O2  Car  Car    119.998
   5    8    7  Nar  Car  Car    120.001
   6    9   11  Car  Car  Car    108.101
   6    9   13  Car  Car   HC    125.949
  11    9   13  Car  Car   HC    125.950
   3   10    4   O2  Car  Nar    119.999
   3   10    5   O2  Car  Nar    120.001
   4   10    5  Nar  Car  Nar    120.001
   1   11    9   S2  Car  Car    108.098
   1   11   15   S2  Car   HC    125.951
   9   11   15  Car  Car   HC    125.951


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