N-[3,5-bis(trifluoromethyl)phenyl]-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 95532
• Molecular Formular: C21H14F6NOPS
• Molecular Mass: 473.3711402
• Monoisotopic Mass: 473.04379102
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C21H14F6NOPS/c22-20(23,24)14-11-15(21(25,26)27)13-16(12-14)28-19(31)30(29,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-13H,(H,28,31)
• InChIKey: UUHIEAQHGNHXHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-[3,5-di(trifluoromethyl)phenyl]oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00119202
• PubChem SID: 162082181
• PubChem CID: 2779927

CALCULATED PROPERTIES

• Acid pKa: 5.24285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 7.0286207
• LogD (pH = 7.4): 5.9471064
• Log P: 7.4585
• Molar Refractivity: 113.0275 cm^3
• Polarizability: 41.473488 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false