4-butylbenzene-1-carbothioamide

• ChemBase ID: 52236
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: C(=S)(c1ccc(cc1)CCCC)N
• Canonical SMILES: CCCCc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C11H15NS/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H2,12,13)
• InChIKey: LMQJGHURUMNXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butylbenzene-1-carbothioamide
• IUPAC Traditional name: 4-butylbenzenecarbothioamide
• Synonyms: 4-Butylthiobenzamide; 4-n-Butylthiobenzamide

Database IDs

• MDL Number: MFCD09025670
• PubChem SID: 162056999
• PubChem CID: 21711607

CALCULATED PROPERTIES

• Acid pKa: 12.853659
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.560883
• LogD (pH = 7.4): 3.5608845
• Log P: 3.560883
• Molar Refractivity: 61.9715 cm^3
• Polarizability: 23.880089 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: false; 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%; 98%