| CAS Number | 1538699-47-6 |
| Catalog Number | AG01BI4S |
| Chemical Name | 4-methyl-3-(trifluoromethyl)benzene-1-carbothioamide |
| IUPAC Name | 4-methyl-3-(trifluoromethyl)benzenecarbothioamide |
| InChI | InChI=1S/C9H8F3NS/c1-5-2-3-6(8(13)14)4-7(5)9(10,11)12/h2-4H,1H3,(H2,13,14) |
| InChI Key | IDMHIXMMGBRRGJ-UHFFFAOYSA-N |
| MDL Number | MFCD28108114 |
| Molecular Formula | C9H8F3NS |
| Molecular Weight | 219.2267 |
| SMILES | CC1=C(C(F)(F)F)C=C(C(N)=S)C=C1 |
| Synonyms | 4-methyl-3-(trifluoromethyl)benzene-1-carbothioamide,
1538699-47-6,
ZINC83349680,
|
| Complexity | 227 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.033g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.225g/mol |
| Monoisotopic Mass | 219.033g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 58.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number