1-(diphenylphosphoroso)-N-[4-(trifluoromethyl)phenyl]methanethioamide

• ChemBase ID: 95966
• Molecular Formular: C20H15F3NOPS
• Molecular Mass: 405.3731706
• Monoisotopic Mass: 405.0564064
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)C(F)(F)F
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H15F3NOPS/c21-20(22,23)15-11-13-16(14-12-15)24-19(27)26(25,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,(H,24,27)
• InChIKey: YWQXZTWJYHHDHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-[4-(trifluoromethyl)phenyl]methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-[4-(trifluoromethyl)phenyl]methanethioamide
• Synonyms: N-[4-(trifluoromethyl)phenyl]oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239013
• PubChem SID: 162082615
• PubChem CID: 2780727

CALCULATED PROPERTIES

• Acid pKa: 5.369396
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.2183647
• LogD (pH = 7.4): 5.095082
• Log P: 6.5757
• Molar Refractivity: 107.0538 cm^3
• Polarizability: 40.272675 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false