HuagongsheHuagongshe Chemistry Print Report · For research reference only
Pentanoic acid (1-(3-(4-bromo-phenyl)-thioureido)-2,2,2-trichloro-ethyl)-amide
Pentanoic acid (1-(3-(4-bromo-phenyl)-thioureido)-2,2,2-trichloro-ethyl)-amide · Pentanamide, N-[1-[[[(4-bromophenyl)amino]thioxomethyl]amino]-2,2,2-trichloroethyl]-
Identifiers & Physical Properties
| CAS No. | 304661-49-2 |
|---|---|
| Molecular formula | C14H17BrCl3N3OS |
| Average molar mass | 461.6 g/mol |
| Monoisotopic mass | 458.93413 g/mol |
| SMILES | CCCCC(=O)NC(NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl |
| InChIKey | HJOUJZYKOSFKGB-UHFFFAOYSA-N |
| PubChem CID | 3736070 |
| EC No. | 158-780-4 |
Chemical & Physical Properties
| XLogP | 4.9 |
|---|---|
| Topological polar surface area | 85.3 |
| Hydrogen bond donors | 3 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 6 |
| Heavy atoms | 23 |
| Formal charge | 0 |
| Complexity | 401 |
| Density | 1.565±0.06 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa (acidity coefficient) | 10.951±0.70(predicted) |