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Molecule
5-Amino-2-Mercaptobenzimidazole
CAS: 2818-66-8 · C7H7N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2818-66-8
- Molecular Formula
- C7H7N3S
- Molecular Mass
- 165.22 g/mol
Identifiers
CAS Registry Number
2818-66-8
SMILES
Nc1ccc2nc(S)[nH]c2c1
InChI Key
BXDMTLVCACMNJO-UHFFFAOYSA-N
InChI
InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)
Names and Synonyms
- 5-Amino-2-Mercaptobenzimidazole Systematic Name
- 2H-Benzimidazole-2-thione, 5-amino-1,3-dihydro- Synonym
- 2-Benzimidazolethiol, 5-amino- Synonym
- 2-Benzimidazolethiol, 5(or 6)-amino- Synonym
- 5-Amino-1,3-dihydro-2H-benzimidazole-2-thione Synonym
- 5-Amino-2-mercaptobenzimidazole Synonym
- 5-Amino-2-benzimidazolethiol Synonym
- 6-Amino-2-mercaptobenzimidazole Synonym
- NSC 3984 Synonym
- 2-Mercapto-1H-benzo[d]imidazol-5-amine Synonym
- 5-Amino-1H-benzo[d]imidazole-2-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.22 g/mol | CAS Common Chemistry |
| 165.221 g/mol | RDKit | |
| 166.222 g/mol | chempirical lib | |
| Canonical SMILES | S=C1NC2=CC=C(N)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BXDMTLVCACMNJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280 °C (decomp) | CAS Common Chemistry |
| Name | 5-Amino-2-mercaptobenzimidazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 54.699999999999996 Ų | RDKit |
| 54.7 Ų | RDKit | |
| LogP | 1.4338 | RDKit |
| Molar Refractivity | 47.7581 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 165.036068224 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.
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MW = 165.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7N3S.
