4-(benzyloxy)benzene-1-carbothioamide

• ChemBase ID: 810785
• Molecular Formular: C14H13NOS
• Molecular Mass: 243.32412
• Monoisotopic Mass: 243.07178504
• SMILES: c1(ccc(cc1)OCc1ccccc1)C(=S)N
• Canonical SMILES: NC(=S)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H13NOS/c15-14(17)12-6-8-13(9-7-12)16-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,15,17)
• InChIKey: ZKFQPUSTRDXEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(benzyloxy)benzenecarbothioamide
• Synonyms: 4-BENZYLOXY-THIOBENZAMIDE

Database IDs

• CAS Number: 161975-22-0

CALCULATED PROPERTIES

• Acid pKa: 12.692972
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2805576
• LogD (pH = 7.4): 3.2805595
• Log P: 3.2805576
• Molar Refractivity: 74.2031 cm^3
• Polarizability: 28.681227 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%