2-Mercapto-5-nitrobenzimidazole

C7H5N3O2SCAS 6325-91-3195.20 g/mol

Open in Covalent MOL file
ON+O−NSHNH
NitroThiol

Properties

Molecular formula
C7H5N3O2S
Molar mass
195.20 g/mol
Exact mass
195.0102 Da
Melting point
272 °C
logP
1.76Crippen estimate
Polar surface area
71.8 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
6325-91-3
SMILES
O=[N+]([O-])c1ccc2nc(S)[nH]c2c1
InChIKey
YPXQSGWOGQPLQO-UHFFFAOYSA-N
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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • 2H-Benzimidazole-2-thione, 1,3-dihydro-5-nitro-
  • 2-Benzimidazolethiol, 5-nitro-
  • 2-Benzimidazolinethione, 5-nitro-
  • 2-Benzimidazolethiol, 5(or 6)-nitro-
  • 1,3-Dihydro-5-nitro-2H-benzimidazole-2-thione
  • 5-Nitro-2-mercaptobenzimidazole
  • 5-Nitro-2-benzimidazolethiol
  • 5-Nitro-1H-benzimidazole-2-thiol
  • 5-Nitrobenzimidazoline-2-thione
  • NSC 31137
  • 6-Nitro-2-thiobenzimidazole
  • 5-Nitrobenzimidazole-2-thione

Work with 2-Mercapto-5-nitrobenzimidazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Dihydro-5-nitro-2H-benzimidazol-2-one93-84-565 % similar 6-Nitro-2-(trifluoromethyl)-1H-benzimidazole327-19-560 % similar 5-Nitro-2-(3-pyridinyl)-1H-benzimidazole145861-59-260 % similar 2-Mercapto-5-methylbenzimidazole27231-36-354 % similar 5-Nitrobenzotriazole2338-12-754 % similar 5-Nitrobenzimidazole94-52-054 % similar 5-Chloro-2-mercaptobenzimidazole25369-78-250 % similar 5-Amino-2-mercaptobenzimidazole2818-66-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Amino-5-nitro-2,1-benzisothiazole14346-19-1 4-Amino-3-nitrophenyl thiocyanate54029-45-7 2-Amino-6-nitrobenzothiazole6285-57-0 5-Nitro-1,3-benzothiazol-2-amine73458-39-6 3-Amino-5-nitrobenzoisothiazole84987-89-3

Elsewhere

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