| CAS Number | 72997-85-4 |
| Catalog Number | AG01EX7S(AGN-PC-3H48A4) |
| Chemical Name | 4'-Butyl-[1,1'-biphenyl]-4-carbothioamide |
| IUPAC Name | 4-(4-butylphenyl)benzenecarbothioamide |
| InChI | InChI=1S/C17H19NS/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-12H,2-4H2,1H3,(H2,18,19) |
| InChI Key | ZUGUCIGSLBBYSG-UHFFFAOYSA-N |
| MDL Number | MFCD22988943 |
| Molecular Formula | C17H19NS |
| Molecular Weight | 269.4045 |
| SMILES | C1(C(N)=S)C=CC(C2C=CC(CCCC)=CC=2)=CC=1 |
| Synonyms | 4'-n-Butylbiphenyl-4-thiocarboxamide,
72997-85-4,
4'-Butyl-[1,1'-biphenyl]-4-carbothioamide,
MFCD22988943,
ZINC98042881,
AKOS027440295,
4'-n-Butylbiphenyl-4-thiocarboxamide, AldrichCPR,
|
| Complexity | 273 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 269.124g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 269.406g/mol |
| Monoisotopic Mass | 269.124g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 58.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number