N-benzyl-1,1-diphenyl-1-sulfanylidene-$l^{5}-phosphanecarbothioamide

• ChemBase ID: 80914
• Molecular Formular: C20H18NPS2
• Molecular Mass: 367.467381
• Monoisotopic Mass: 367.06182821
• SMILES: P(=S)(c1ccccc1)(c1ccccc1)C(=S)NCc1ccccc1
• Canonical SMILES: S=C(P(=S)(c1ccccc1)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C20H18NPS2/c23-20(21-16-17-10-4-1-5-11-17)22(24,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2,(H,21,23)
• InChIKey: KEFCXEVNGOFPAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1,1-diphenyl-1-sulfanylidene-$l^{5}-phosphanecarbothioamide
• IUPAC Traditional name: N-benzyl-1,1-diphenyl-1-sulfanylidene-$l^{5}-phosphanecarbothioamide
• Synonyms: N-benzyldiphenyl(thioxo)phosphoranecarbothioamide

Database IDs

• MDL Number: MFCD00119031
• PubChem SID: 162068033
• PubChem CID: 2776742

CALCULATED PROPERTIES

• Acid pKa: 11.69497
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 6.045399
• LogD (pH = 7.4): 6.0453787
• Log P: 6.0454
• Molar Refractivity: 112.1252 cm^3
• Polarizability: 44.530224 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false