| CAS Number | 725275-38-7 |
| Catalog Number | AG00ISDB(AGN-PC-0WAZIF) |
| Chemical Name | Ethyl 4-{[(pyridin-3-yl)carbamothioyl]amino}benzoate |
| IUPAC Name | ethyl 4-(pyridin-3-ylcarbamothioylamino)benzoate |
| InChI | InChI=1S/C15H15N3O2S/c1-2-20-14(19)11-5-7-12(8-6-11)17-15(21)18-13-4-3-9-16-10-13/h3-10H,2H2,1H3,(H2,17,18,21) |
| InChI Key | MGAPSJPVRQEINT-UHFFFAOYSA-N |
| MDL Number | MFCD04297579 |
| Molecular Formula | C15H15N3O2S |
| Molecular Weight | 301.3635 |
| SMILES | S=C(NC1(=CN=CC=C1))NC2(=CC=C(C(=O)OCC)C=C2) |
| Synonyms | ethyl 4-{[(pyridin-3-yl)carbamothioyl]amino}benzoate,
725275-38-7,
AC1LZBZ8,
ZINC2332570,
MFCD04297579,
AKOS003721415,
ethylpyridinylcarbamothioylaminobenzoate,
FF-0708,
RP16116,
KS-0000254G,
ethyl 4-(pyridin-3-ylcarbamothioylamino)benzoate,
ZINC02332570,
CID1947000,
|
| Complexity | 357 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 301.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.364g/mol |
| Monoisotopic Mass | 301.088g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 95.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number