CAS 6325-91-3

Chemistry, 1 End Use API, 5 Related Intermediates

Manufacturers/Suppliers

2 Suppliers

2 Suppliers

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

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 Formula	C₇H₅N₃O₂S
Molecular Weight	195.20 g/mol
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	195.01024758 g/mol
Monoisotopic Mass	195.01024758 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	253
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1