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Molecule
2-Mercapto-5-Nitrobenzimidazole
CAS: 6325-91-3 · C7H5N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6325-91-3
- Molecular Formula
- C7H5N3O2S
- Molecular Mass
- 195.20 g/mol
Identifiers
CAS Registry Number
6325-91-3
SMILES
O=[N+]([O-])c1ccc2nc(S)[nH]c2c1
InChI Key
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)
Names and Synonyms
- 2-Mercapto-5-Nitrobenzimidazole Systematic Name
- 2H-Benzimidazole-2-thione, 1,3-dihydro-5-nitro- Synonym
- 2-Benzimidazolethiol, 5-nitro- Synonym
- 2-Benzimidazolinethione, 5-nitro- Synonym
- 2-Benzimidazolethiol, 5(or 6)-nitro- Synonym
- 1,3-Dihydro-5-nitro-2H-benzimidazole-2-thione Synonym
- 5-Nitro-2-mercaptobenzimidazole Synonym
- 5-Nitro-2-benzimidazolethiol Synonym
- 2-Mercapto-5-nitrobenzimidazole Synonym
- 5-Nitro-1H-benzimidazole-2-thiol Synonym
- 5-Nitrobenzimidazoline-2-thione Synonym
- NSC 31137 Synonym
- 6-Nitro-2-thiobenzimidazole Synonym
- 5-Nitrobenzimidazole-2-thione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.20 g/mol | CAS Common Chemistry |
| 195.203 g/mol | RDKit | |
| 196.204 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC=C2NC(=S)NC2=C1 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=YPXQSGWOGQPLQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 272 °C | CAS Common Chemistry |
| Name | 2-Mercapto-5-nitrobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.82 Ų | RDKit |
| LogP | 1.7597999999999998 | RDKit |
| 1.7598 | RDKit | |
| Molar Refractivity | 50.00010000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.0102474 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 195.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N3O2S.
