3-phenylbenzene-1-carbothioamide

• ChemBase ID: 813643
• Molecular Formular: C13H11NS
• Molecular Mass: 213.29814
• Monoisotopic Mass: 213.06122036
• SMILES: c1c(cc(cc1)c1ccccc1)C(=S)N
• Canonical SMILES: NC(=S)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C13H11NS/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H2,14,15)
• InChIKey: IDMWXOYPRCHOGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylbenzene-1-carbothioamide
• IUPAC Traditional name: 3-phenylbenzenecarbothioamide
• Synonyms: BIPHENYL-3-CARBOTHIOIC ACID AMIDE

Database IDs

• CAS Number: 175691-91-5

CALCULATED PROPERTIES

• Acid pKa: 12.735793
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.360981
• LogD (pH = 7.4): 3.360983
• Log P: 3.360981
• Molar Refractivity: 68.2635 cm^3
• Polarizability: 27.672514 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%