| CAS Number | 1217863-37-0 |
| Catalog Number | AG01FCKM(AGN-PC-3H49N1) |
| Chemical Name | 3-(1H-Benzo[d]imidazol-2-yl)benzothioamide |
| IUPAC Name | 3-(1H-benzimidazol-2-yl)benzenecarbothioamide |
| InChI | InChI=1S/C14H11N3S/c15-13(18)9-4-3-5-10(8-9)14-16-11-6-1-2-7-12(11)17-14/h1-8H,(H2,15,18)(H,16,17) |
| InChI Key | ORFAWVSZCQRSSQ-UHFFFAOYSA-N |
| MDL Number | MFCD16251582 |
| Molecular Formula | C14H11N3S |
| Molecular Weight | 253.3222 |
| SMILES | NC(=S)c1cccc(c1)c1nc2c([nH]1)cccc2 |
| Synonyms | 2-(3-Thiocarbamoylphenyl)benzimidazole,
1217863-37-0,
MFCD16251582,
3-(1H-Benzo[d]imidazol-2-yl)benzothioamide,
ZINC72284143,
AKOS027440064,
2-(3-Thiocarbamoylphenyl)benzimidazole, AldrichCPR,
|
| Complexity | 320 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.323g/mol |
| Monoisotopic Mass | 253.067g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 86.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number