1-(diphenylphosphoroso)-N-(furan-2-ylmethyl)methanethioamide

• ChemBase ID: 80877
• Molecular Formular: C18H16NO2PS
• Molecular Mass: 341.363901
• Monoisotopic Mass: 341.06393639
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCc1ccco1
• Canonical SMILES: S=C(P(=O)(c1ccccc1)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C18H16NO2PS/c20-22(16-9-3-1-4-10-16,17-11-5-2-6-12-17)18(23)19-14-15-8-7-13-21-15/h1-13H,14H2,(H,19,23)
• InChIKey: CFKUHVICFCTHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-(furan-2-ylmethyl)methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-(furan-2-ylmethyl)methanethioamide
• Synonyms: N-(2-furylmethyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00118808
• PubChem SID: 162067996
• PubChem CID: 2776698

CALCULATED PROPERTIES

• Acid pKa: 10.634605
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2595806
• LogD (pH = 7.4): 4.259349
• Log P: 4.2596
• Molar Refractivity: 96.5252 cm^3
• Polarizability: 38.06449 Å^3
• Polar Surface Area: 42.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true