1-(diphenylphosphoroso)-N-(4-fluorophenyl)methanethioamide

• ChemBase ID: 95529
• Molecular Formular: C19H15FNOPS
• Molecular Mass: 355.3656642
• Monoisotopic Mass: 355.05959996
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C19H15FNOPS/c20-15-11-13-16(14-12-15)21-19(24)23(22,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14H,(H,21,24)
• InChIKey: AAZYFPHTCHOOIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-(4-fluorophenyl)methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-(4-fluorophenyl)methanethioamide
• Synonyms: N-(4-fluorophenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00118924
• PubChem SID: 162082178
• PubChem CID: 2779922

CALCULATED PROPERTIES

• Acid pKa: 5.3495736
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.4642015
• LogD (pH = 7.4): 4.3465157
• Log P: 5.8324
• Molar Refractivity: 101.2965 cm^3
• Polarizability: 39.001945 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false