1-(diphenylphosphoroso)-N-ethylmethanethioamide

• ChemBase ID: 80805
• Molecular Formular: C15H16NOPS
• Molecular Mass: 289.332401
• Monoisotopic Mass: 289.06902177
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)NCC
• Canonical SMILES: CCNC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H16NOPS/c1-2-16-15(19)18(17,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3,(H,16,19)
• InChIKey: VOEOOWADPSKMAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-ethylmethanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-ethylmethanethioamide
• Synonyms: N-ethyloxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00118044
• PubChem SID: 162067925
• PubChem CID: 2776617

CALCULATED PROPERTIES

• Acid pKa: 10.772143
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8770843
• LogD (pH = 7.4): 3.8769155
• Log P: 3.8771
• Molar Refractivity: 84.2703 cm^3
• Polarizability: 33.471554 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true