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Also known as: 6325-91-3, 5-nitro-2-benzimidazolethiol, 5-nitro-2-mercaptobenzimidazole, 5-nitro-1h-benzo[d]imidazole-2-thiol, 2-benzimidazolethiol, 5-nitro-, 2h-benzimidazole-2-thione, 1,3-dihydro-5-nitro-
Molecular Formula
C7H5N3O2S
Molecular Weight
195.20  g/mol
InChI Key
YPXQSGWOGQPLQO-UHFFFAOYSA-N

CAS 6325-91-3
1 2D Structure

CAS 6325-91-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
5-nitro-1,3-dihydrobenzimidazole-2-thione
2.1.2 InChI
InChI=1S/C7H5N3O2S/c11-10(12)4-1-2-5-6(3-4)9-7(13)8-5/h1-3H,(H2,8,9,13)
2.1.3 InChI Key
YPXQSGWOGQPLQO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC2=C(C=C1[N+](=O)[O-])NC(=S)N2
2.2 Synonyms
2.2.1 MeSH Synonyms

1. 5-nitro-2-mercaptobenzimidazole

2.2.2 Depositor-Supplied Synonyms

1. 6325-91-3

2. 5-nitro-2-benzimidazolethiol

3. 5-nitro-2-mercaptobenzimidazole

4. 5-nitro-1h-benzo[d]imidazole-2-thiol

5. 2-benzimidazolethiol, 5-nitro-

6. 2h-benzimidazole-2-thione, 1,3-dihydro-5-nitro-

7. 2-benzimidazolinethione, 5-nitro-

8. 5-nitro-1,3-dihydrobenzimidazole-2-thione

9. 6-nitro-1h-benzimidazole-2-thiol

10. Mls002639388

11. 5-nitro-1h-benzimidazole-2-thiol

12. 5-nitro-2-sulphanyl-1h-benzimidazole

13. 2-thione

14. Mfcd00804727

15. Nsc 31137

16. 5-nitro-1,3-dihydro-benzoimidazole-

17. 5-nitro-3-hydrobenzimidazole-2-thione

18. Oprea1_044883

19. Oprea1_137907

20. Oprea1_746313

21. Schembl594032

22. Chembl1726268

23. Dtxsid7064235

24. 5-nitro-1h-benzoimidazol-2-thiol

25. Hms3079p08

26. Amy42084

27. Nsc31137

28. Zinc5124323

29. Nsc-31137

30. Stk281962

31. Akos000116381

32. Akos001584995

33. Akos015898399

34. 2-mercapto-5-nitrobenzimidazole, 97%

35. Ac-8149

36. 6-nitro-1h-1,3-benzodiazole-2-thiol

37. Ps-10567

38. Smr001548833

39. Db-054443

40. 5-nitro-1h-benzo[d]imidazole-2(3h)-thione

41. Eu-0000851

42. Ft-0612749

43. M1325

44. 6-nitro-1h-benzo[d]imidazole-2-thiol

45. En300-03266

46. 2h-benzimidazole-2-thione,3-dihydro-5-nitro-

47. W11167

48. 5-nitro-2,3-dihydro-1h-benzimidazole-2-thione

49. A834300

50. Sr-01000394332

51. 5-nitro-1,3-dihydro-2h-benzimidazole-2-thione #

52. Sr-01000394332-1

53. W-203353

54. Z56877848

2.3 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 195.20 g/mol
Molecular Formula C7H5N3O2S
XLogP31
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass195.01024758 g/mol
Monoisotopic Mass195.01024758 g/mol
Topological Polar Surface Area102 Ų
Heavy Atom Count13
Formal Charge0
Complexity253
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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