N-(2,6-difluorophenyl)-1-(diphenylphosphoroso)methanethioamide

• ChemBase ID: 95969
• Molecular Formular: C19H14F2NOPS
• Molecular Mass: 373.3561274
• Monoisotopic Mass: 373.05017814
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1c(cccc1F)F
• Canonical SMILES: Fc1cccc(c1NC(=S)P(=O)(c1ccccc1)c1ccccc1)F
• InChI: InChI=1S/C19H14F2NOPS/c20-16-12-7-13-17(21)18(16)22-19(25)24(23,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13H,(H,22,25)
• InChIKey: ZIOJTHXCCNHKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-difluorophenyl)-1-(diphenylphosphoroso)methanethioamide
• IUPAC Traditional name: N-(2,6-difluorophenyl)-1-(diphenylphosphoroso)methanethioamide
• Synonyms: N-(2,6-difluorophenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239067
• PubChem SID: 162082618
• PubChem CID: 2780733

CALCULATED PROPERTIES

• Acid pKa: 5.0563226
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.4227676
• LogD (pH = 7.4): 4.4261036
• Log P: 5.9719
• Molar Refractivity: 101.5129 cm^3
• Polarizability: 38.65305 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false