Back to Search
2-Mercapto-5-Nitrobenzimidazole
CAS: 6325-91-3 | C7H5N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6325-91-3
Molecular Formula:
C7H5N3O2S
Molecular Mass:
195.20 g/mol
Names and Synonyms:
2-Mercapto-5-Nitrobenzimidazole
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
2-Mercapto-5-nitrobenzimidazole
5-Nitro-1H-benzimidazole-2-thiol
5-Nitrobenzimidazoline-2-thione
NSC 31137
6-Nitro-2-thiobenzimidazole
5-Nitrobenzimidazole-2-thione
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2nc(S)[nH]c2c1
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)
Key Properties
Melting Point
272 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.20 g/mol | CAS Common Chemistry |
| 195.203 g/mol | RDKit | |
| 195.0102474 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 50.00010000000002 | RDKit |
