| CAS Number | 871801-99-9 |
| Catalog Number | AG019ORR |
| Chemical Name | 5-{[(4-Fluorophenyl)methyl]amino}-1,3,4-thiadiazole-2-thiol |
| IUPAC Name | 5-[(4-fluorophenyl)methylamino]-3H-1,3,4-thiadiazole-2-thione |
| InChI | InChI=1S/C9H8FN3S2/c10-7-3-1-6(2-4-7)5-11-8-12-13-9(14)15-8/h1-4H,5H2,(H,11,12)(H,13,14) |
| InChI Key | NLVPLBFNQFSENM-UHFFFAOYSA-N |
| MDL Number | MFCD07354363 |
| Molecular Formula | C9H8FN3S2 |
| Molecular Weight | 241.3083 |
| SMILES | FC1=CC=C(CNC2SC(S)=NN=2)C=C1 |
| Synonyms | 5-{[(4-fluorophenyl)methyl]amino}-1,3,4-thiadiazole-2-thiol,
871801-99-9,
5-[(4-fluorobenzyl)amino]-1,3,4-thiadiazole-2-thiol,
AC1MPZR6,
AC1Q4MFO,
Oprea1_828595,
CTK7C0515,
ZINC4218705,
AKOS000118412,
NE13592,
EN300-15015,
Z114956098,
5-[(4-fluorophenyl)methylamino]-3H-1,3,4-thiadiazole-2-thione,
ZINC04218705,
CID3393704,
|
| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.302g/mol |
| Monoisotopic Mass | 241.014g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 93.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number