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5-Amino-2-Mercaptobenzimidazole
CAS: 2818-66-8 | C7H7N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2818-66-8
Molecular Formula:
C7H7N3S
Molecular Mass:
165.22 g/mol
Names and Synonyms:
5-Amino-2-Mercaptobenzimidazole
2H-Benzimidazole-2-thione, 5-amino-1,3-dihydro-
2-Benzimidazolethiol, 5-amino-
2-Benzimidazolethiol, 5(or 6)-amino-
5-Amino-1,3-dihydro-2H-benzimidazole-2-thione
5-Amino-2-mercaptobenzimidazole
5-Amino-2-benzimidazolethiol
6-Amino-2-mercaptobenzimidazole
NSC 3984
2-Mercapto-1H-benzo[d]imidazol-5-amine
5-Amino-1H-benzo[d]imidazole-2-thiol
Identifiers:
SMILES:
Nc1ccc2nc(S)[nH]c2c1
InChI:
InChI=1S/C7H7N3S/c8-4-1-2-5-6(3-4)10-7(11)9-5/h1-3H,8H2,(H2,9,10,11)
Key Properties
Melting Point
280 °C (decomp)
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 | 165.22 g/mol | CAS Common Chemistry |
| 165.221 g/mol | RDKit | |
| 165.036068224 g/mol | RDKit | |
| 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 |
| LogP | 1.4338 | RDKit |
| Molar Refractivity | 47.7581 | RDKit |
