4-(4-butylphenyl)benzene-1-carbothioamide

• ChemBase ID: 300009
• Molecular Formular: C17H19NS
• Molecular Mass: 269.40446
• Monoisotopic Mass: 269.12382061
• SMILES: C(CCC)c1ccc(cc1)c1ccc(cc1)C(=S)N
• Canonical SMILES: CCCCc1ccc(cc1)c1ccc(cc1)C(=S)N
• InChI: InChI=1S/C17H19NS/c1-2-3-4-13-5-7-14(8-6-13)15-9-11-16(12-10-15)17(18)19/h5-12H,2-4H2,1H3,(H2,18,19)
• InChIKey: ZUGUCIGSLBBYSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-butylphenyl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(4-butylphenyl)benzenecarbothioamide
• Synonyms: 4'-n-Butylbiphenyl-4-thiocarboxamide

Database IDs

• MDL Number: MFCD22988943

CALCULATED PROPERTIES

• LogD (pH = 5.5): 5.2081084
• LogD (pH = 7.4): 5.2081113
• Log P: 5.2081084
• Molar Refractivity: 87.1077 cm^3
• Polarizability: 34.96727 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• Acid pKa: 12.563328
• H Acceptors: 0
• H Donor: 1

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 97%