1-(diphenylphosphoroso)-N-[2-(methylsulfanyl)-5-(trifluoromethyl)phenyl]methanethioamide

• ChemBase ID: 95967
• Molecular Formular: C21H17F3NOPS2
• Molecular Mass: 451.4647506
• Monoisotopic Mass: 451.04412746
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(ccc1SC)C(F)(F)F
• Canonical SMILES: CSc1ccc(cc1NC(=S)P(=O)(c1ccccc1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C21H17F3NOPS2/c1-29-19-13-12-15(21(22,23)24)14-18(19)25-20(28)27(26,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14H,1H3,(H,25,28)
• InChIKey: HMTKUILKGBTLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-[2-(methylsulfanyl)-5-(trifluoromethyl)phenyl]methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-[2-(methylsulfanyl)-5-(trifluoromethyl)phenyl]methanethioamide
• Synonyms: N-[2-(methylthio)-5-(trifluoromethyl)phenyl]oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239014
• PubChem SID: 162082616
• PubChem CID: 2780729

CALCULATED PROPERTIES

• Acid pKa: 2.3939548
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.6257753
• LogD (pH = 7.4): 5.6123714
• Log P: 7.231
• Molar Refractivity: 119.8127 cm^3
• Polarizability: 45.1579 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false