1-(diphenylphosphoroso)-N-(3-ethynylphenyl)methanethioamide

• ChemBase ID: 83258
• Molecular Formular: C21H16NOPS
• Molecular Mass: 361.396601
• Monoisotopic Mass: 361.06902177
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)C(=S)Nc1cc(ccc1)C#C
• Canonical SMILES: C#Cc1cccc(c1)NC(=S)P(=O)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H16NOPS/c1-2-17-10-9-11-18(16-17)22-21(25)24(23,19-12-5-3-6-13-19)20-14-7-4-8-15-20/h1,3-16H,(H,22,25)
• InChIKey: WSYUBQQWEHOJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(diphenylphosphoroso)-N-(3-ethynylphenyl)methanethioamide
• IUPAC Traditional name: 1-(diphenylphosphoroso)-N-(3-ethynylphenyl)methanethioamide
• Synonyms: N-(3-eth-1-ynylphenyl)oxo(diphenyl)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00239066
• PubChem SID: 162070377
• PubChem CID: 2779951

CALCULATED PROPERTIES

• Acid pKa: 5.3449855
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.50376
• LogD (pH = 7.4): 4.387421
• Log P: 5.8745
• Molar Refractivity: 106.2524 cm^3
• Polarizability: 41.982685 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false