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2-[[2-[(dimethylamino)methyl]thiazol-4-yl]methylsulfanyl]ethanamine
2-[[2-[(dimethylamino)methyl]thiazol-4-yl]methylsulfanyl]ethanamine ID: AN-6705
CAS:78441-62-0
Supplier:AN PharmaTech Co Ltd

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SMILES:s1c(nc(CSCCN)c1)CN(C)C	10977318
FORMULA: C9H17N3S2
MASS: 231.3814
EXACT MASS: 231.0863896
INTERATOMIC DISTANCES

              S   1      S   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    3.0608     0.0000 
   N   3    2.0885     5.0064     0.0000 
   N   4    1.6180     2.6767     2.6767     0.0000 
   N   5    5.6741     2.6457     7.6518     5.2444     0.0000 
   C   6    1.7821     4.3155     1.0000     1.7820     6.9459     0.0000 
   C   7    0.9999     3.3317     1.7320     1.0000     5.9716     1.0001 
   C   8    1.6180     1.7320     3.3317     1.0000     4.3588     2.5876 
   C   9    2.5876     1.0001     4.3154     1.7819     3.4641     3.5201 
   C  10    1.0000     2.0885     3.0608     1.6180     4.6796     2.5876 
   C  11    4.0553     0.9999     5.9654     3.5128     1.7320     5.2267 
   C  12    3.0883     5.9655     1.0000     3.5129     8.6102     1.7321 
   C  13    1.8366     4.8972     1.0000     2.9963     7.5012     1.7321 
   C  14    4.7031     1.7320     6.7103     4.3965     0.9999     6.0458 
   H  15    2.0509     4.1543     1.5968     1.4934     6.7377     0.6200 
   H  16    2.3986     4.8667     1.0813     2.2511     7.4787     0.6200 
   H  17    3.2016     1.0813     4.8666     2.2510     3.1021     4.0268 
   H  18    2.6728     1.5968     4.1543     1.4934     3.8917     3.2752 
   H  19    1.4537     1.9696     3.5404     2.2159     4.4088     3.1609 
   H  20    4.6240     1.5968     6.4829     3.9512     1.4156     5.7029 
   H  21    3.9388     1.0813     5.7308     3.1645     2.1828     4.9269 
   H  22    3.1387     5.8355     1.1766     3.2631     8.4646     1.5200 
   H  23    3.7083     6.5663     1.6201     4.0687     9.2089     2.2901 
   H  24    3.1612     6.1555     1.1766     3.8473     8.7973     2.1115 
   H  25    2.4566     5.5172     1.1766     3.5557     8.1192     2.1115 
   H  26    1.9402     4.9311     1.6200     3.3327     7.4738     2.2901 
   H  27    1.2166     4.2772     1.1765     2.4662     6.8837     1.5201 
   H  28    4.2115     1.4155     6.2561     4.0756     1.5967     5.6480 
   H  29    4.9985     2.1829     7.0503     4.8569     1.0812     6.4445 
   H  30    6.1105     3.1407     8.1258     5.7846     0.6200     7.4562 
   H  31    5.8900     2.8292     7.8004     5.2920     0.6201     7.0384 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6180     0.0000 
   C   9    2.5875     1.0000     0.0000 
   C  10    1.6180     0.9999     1.7820     0.0000 
   C  11    4.2635     2.6457     1.7321     3.0882     0.0000 
   C  12    2.6458     4.2636     5.2267     4.0554     6.9085     0.0000 
   C  13    2.0000     3.3805     4.3771     2.8220     5.8918     1.7320 
   C  14    5.0579     3.4641     2.6458     3.7046     1.0000     7.6809 
   H  15    1.0813     2.4337     3.2751     2.6728     5.0062     2.1829 
   H  16    1.5969     3.1348     4.0268     3.2017     5.7510     1.4156 
   H  17    3.1347     1.5968     0.6200     2.3986     1.4156     5.7510 
   H  18    2.4337     1.0813     0.6199     2.0509     2.1828     5.0063 
   H  19    2.2159     1.4537     1.9763     0.6200     2.9447     4.5404 
   H  20    4.7633     3.1512     2.1829     3.6736     0.6201     7.4069 
   H  21    4.0031     2.4060     1.4156     3.0311     0.6200     6.6401 
   H  22    2.5121     4.1072     5.0279     4.0468     6.7427     0.6200 
   H  23    3.2380     4.8550     5.8064     4.6733     7.5006     0.6200 
   H  24    2.9083     4.5007     5.4887     4.1575     7.1245     0.6200 
   H  25    2.5558     3.9903     4.9887     3.4407     6.5118     1.5200 
   H  26    2.3716     3.5546     4.5273     2.8455     5.9310     2.2901 
   H  27    1.4955     2.7752     3.7683     2.2041     5.2719     2.1114 
   H  28    4.6502     3.1021     2.4060     3.2123     1.0812     7.2398 
   H  29    5.4470     3.8917     3.1513     4.0010     1.5968     8.0354 
   H  30    6.4711     4.8707     4.0131     5.1107     2.2901     9.0966 
   H  31    6.0895     4.4727     3.5192     4.9130     1.8398     8.7352 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    6.5220     0.0000 
   H  15    2.3451     5.8817     0.0000 
   H  16    2.0295     6.5987     0.7971     0.0000 
   H  17    4.9763     2.4060     3.7213     4.4973     0.0000 
   H  18    4.3574     3.1512     2.9380     3.7214     0.7970     0.0000 
   H  19    3.1618     3.4125     3.2828     3.7796     2.5515     2.3869 
   H  20    6.4575     1.0813     5.4373     6.2020     1.7320     2.5291 
   H  21    5.7586     1.5968     4.6462     5.4154     0.9350     1.7320 
   H  22    2.1115     7.5656     1.8217     1.0254     5.5134     4.7424 
   H  23    2.2901     8.2862     2.6727     1.8777     6.3166     5.5593 
   H  24    1.5201     7.8437     2.6421     1.9300     6.0430     5.3295 
   H  25    0.6200     7.1384     2.7298     2.2546     5.5842     4.9501 
   H  26    0.6200     6.4805     2.8867     2.6368     5.1418     4.5894 
   H  27    0.6199     5.9066     2.0775     1.9808     4.3720     3.7736 
   H  28    6.0087     0.6200     5.5358     6.2214     2.3121     2.9752 
   H  29    6.7842     0.6200     6.3248     7.0161     2.9753     3.6918 
   H  30    7.9211     1.4158     7.2754     8.0030     3.6870     4.4690 
   H  31    7.7264     1.4158     6.7787     7.5424     3.0691     3.8654 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    3.5576     0.0000 
   H  21    3.0138     0.7970     0.0000 
   H  22    4.5823     7.2085     6.4260     0.0000 
   H  23    5.1605     7.9891     7.2160     0.8769     0.0000 
   H  24    4.5828     7.6506     6.9034     1.2400     0.8768     0.0000 
   H  25    3.7662     7.0768     6.3749     2.0379     1.9721     1.1120 
   H  26    3.0705     6.5192     5.8620     2.7145     2.8060     1.9721 
   H  27    2.5649     5.8385     5.1432     2.3520     2.7145     2.0379 
   H  28    2.8659     1.4516     1.6889     7.1619     7.8517     7.3691 
   H  29    3.6288     1.6889     2.2064     7.9589     8.6479     8.1585 
   H  30    4.7860     2.0285     2.7806     8.9762     9.7015     9.2570 
   H  31    4.7106     1.3415     2.1355     8.5470     9.3216     8.9624 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.8769     0.0000 
   H  27    1.2400     0.8768     0.0000 
   H  28    6.6207     5.9353     5.3988     0.0000 
   H  29    7.3930     6.6893     6.1777     0.7971     0.0000 
   H  30    8.5351     7.8557     7.3082     1.9203     1.2046     0.0000 
   H  31    8.3464     7.7453     7.1065     2.0355     1.6621     1.0738 

              H  31
              -----------
   H  31    0.0000 



ATOMIC CHARGES
   S   1   -0.0789763176
   S   2   -0.1532657136
   N   3   -0.3021876383
   N   4   -0.2468145072
   N   5   -0.3292056563
   C   6    0.0470399621
   C   7    0.0925494541
   C   8    0.0585385294
   C   9    0.0365529597
   C  10   -0.0005090927
   C  11    0.0063743362
   C  12   -0.0126469960
   C  13   -0.0126469960
   C  14    0.0021227217
   H  15    0.0496143024
   H  16    0.0496143024
   H  17    0.0440384555
   H  18    0.0440384555
   H  19    0.0712083368
   H  20    0.0388722065
   H  21    0.0388722065
   H  22    0.0390630293
   H  23    0.0390630293
   H  24    0.0390630293
   H  25    0.0390630293
   H  26    0.0390630293
   H  27    0.0390630293
   H  28    0.0429782500
   H  29    0.0429782500
   H  30    0.1182410064
   H  31    0.1182410064


BOND ANGLES
   7    1   10  Car   S2  Car    108.000
   9    2   11   C3   S3   C3    119.999
   6    3   12   C3   N3   C3    119.997
   6    3   13   C3   N3   C3    120.005
  12    3   13   C3   N3   C3    119.998
   7    4    8  Car  Nar  Car    107.997
  14    5   30   C3   N3   HC    120.007
  14    5   31   C3   N3   HC    120.008
  30    5   31   HC   N3   HC    119.985
   3    6    7   N3   C3  Car    119.992
   3    6   15   N3   C3   HC    160.008
   3    6   16   N3   C3   HC     80.002
   7    6   15  Car   C3   HC     80.000
   7    6   16  Car   C3   HC    160.006
  15    6   16   HC   C3   HC     80.006
   1    7    4   S2  Car  Nar    108.001
   1    7    6   S2  Car   C3    126.004
   4    7    6  Nar  Car   C3    125.995
   4    8    9  Nar  Car   C3    125.993
   4    8   10  Nar  Car  Car    108.001
   9    8   10   C3  Car  Car    126.006
   2    9    8   S3   C3  Car    119.994
   2    9   17   S3   C3   HC     79.998
   2    9   18   S3   C3   HC    159.996
   8    9   17  Car   C3   HC    160.008
   8    9   18  Car   C3   HC     80.010
  17    9   18   HC   C3   HC     79.998
   1   10    8   S2  Car  Car    108.000
   1   10   19   S2  Car   HC    125.997
   8   10   19  Car  Car   HC    126.002
   2   11   14   S3   C3   C3    120.003
   2   11   20   S3   C3   HC    159.995
   2   11   21   S3   C3   HC     80.009
  14   11   20   C3   C3   HC     80.001
  14   11   21   C3   C3   HC    159.988
  20   11   21   HC   C3   HC     79.986
   3   12   22   N3   C3   HC     89.999
   3   12   23   N3   C3   HC    179.974
   3   12   24   N3   C3   HC     90.004
  22   12   23   HC   C3   HC     90.000
  22   12   24   HC   C3   HC    179.974
  23   12   24   HC   C3   HC     89.997
   3   13   25   N3   C3   HC     89.999
   3   13   26   N3   C3   HC    179.974
   3   13   27   N3   C3   HC     89.999
  25   13   26   HC   C3   HC     90.000
  25   13   27   HC   C3   HC    179.974
  26   13   27   HC   C3   HC     90.002
   5   14   11   N3   C3   C3    120.003
   5   14   28   N3   C3   HC    160.003
   5   14   29   N3   C3   HC     79.997
  11   14   28   C3   C3   HC     79.994
  11   14   29   C3   C3   HC    160.000
  28   14   29   HC   C3   HC     80.006


TORSION ANGLES
  10    1    7    4      0.026
  10    1    7    6    179.974
   7    1   10    8      0.026
   7    1   10   19    179.974
  11    2    9    8    179.974
  11    2    9   17      0.026
  11    2    9   18      0.026
   9    2   11   14    179.974
   9    2   11   20      0.026
   9    2   11   21      0.026
  12    3    6    7    179.974
  12    3    6   15      0.026
  12    3    6   16      0.026
  13    3    6    7      0.026
  13    3    6   15    179.974
  13    3    6   16    179.974
   6    3   12   22      0.026
   6    3   12   23      0.026
   6    3   12   24    179.974
  13    3   12   22    179.974
  13    3   12   23    179.974
  13    3   12   24      0.026
   6    3   13   25    179.974
   6    3   13   26    179.974
   6    3   13   27      0.026
  12    3   13   25      0.026
  12    3   13   26      0.026
  12    3   13   27    179.974
   8    4    7    1      0.026
   8    4    7    6    179.974
   7    4    8    9    179.974
   7    4    8   10      0.026
  30    5   14   11    179.974
  30    5   14   28      0.026
  30    5   14   29      0.026
  31    5   14   11      0.026
  31    5   14   28    179.974
  31    5   14   29    179.974
   3    6    7    1      0.026
   3    6    7    4    179.974
  15    6    7    1    179.974
  15    6    7    4      0.026
  16    6    7    1    179.974
  16    6    7    4      0.026
   4    8    9    2    179.974
   4    8    9   17      0.026
   4    8    9   18      0.026
  10    8    9    2      0.026
  10    8    9   17    179.974
  10    8    9   18    179.974
   4    8   10    1      0.026
   4    8   10   19    179.974
   9    8   10    1    179.974
   9    8   10   19      0.026
   2   11   14    5    179.974
   2   11   14   28      0.026
   2   11   14   29      0.026
  20   11   14    5      0.026
  20   11   14   28    179.974
  20   11   14   29    179.974
  21   11   14    5      0.026
  21   11   14   28    179.974
  21   11   14   29    179.974