| CAS Number | 872319-67-0 |
| Catalog Number | AG019OKY |
| Chemical Name | 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol |
| IUPAC Name | 3-butyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione |
| InChI | InChI=1S/C12H13F3N2S/c1-2-3-6-17-10-5-4-8(12(13,14)15)7-9(10)16-11(17)18/h4-5,7H,2-3,6H2,1H3,(H,16,18) |
| InChI Key | NQUSORDPVAMVKK-UHFFFAOYSA-N |
| MDL Number | MFCD07339355 |
| Molecular Formula | C12H13F3N2S |
| Molecular Weight | 274.3052 |
| SMILES | CCCCN1C2=C(C=C(C(F)(F)F)C=C2)N=C1S |
| Synonyms | 1-butyl-5-(trifluoromethyl)-1H-1,3-benzodiazole-2-thiol,
1-butyl-5-(trifluoromethyl)-1H-benzimidazole-2-thiol,
872319-67-0,
AC1OEVFN,
AC1Q2WXM,
CTK6E2431,
CTK8F3287,
ZINC3888500,
AKOS001105744,
MCULE-6524945215,
NE13550,
EN300-14337,
3-butyl-6-(trifluoromethyl)-1H-benzimidazole-2-thione,
ZINC03888500,
CID7063818,
|
| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 274.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.305g/mol |
| Monoisotopic Mass | 274.075g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 47.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number