4-ethylbenzene-1-carbothioamide

• ChemBase ID: 243487
• Molecular Formular: C9H11NS
• Molecular Mass: 165.25534
• Monoisotopic Mass: 165.06122036
• SMILES: C(=S)(c1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C9H11NS/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H2,10,11)
• InChIKey: YWXLHZFMEVVUGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethylbenzene-1-carbothioamide
• IUPAC Traditional name: 4-ethylbenzenecarbothioamide
• Synonyms: 4-ethylbenzenecarbothioamide; 4-Ethylthiobenzamide; 4-ETHYL-THIOBENZAMIDE; 4-乙基硫代苯甲酰胺

Database IDs

• CAS Number: 57774-76-2
• MDL Number: MFCD06378226
• PubChem SID: 164299397
• PubChem CID: 2525970

CALCULATED PROPERTIES

• Acid pKa: 12.861834
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6717458
• LogD (pH = 7.4): 2.671747
• Log P: 2.6717458
• Molar Refractivity: 52.7695 cm^3
• Polarizability: 20.18622 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 2.533

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 97%; 98%