4-tert-butylbenzene-1-carbothioamide

• ChemBase ID: 52223
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: C(=S)(c1ccc(cc1)C(C)(C)C)N
• Canonical SMILES: NC(=S)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C11H15NS/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
• InChIKey: HZODWYBXBKXJLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butylbenzene-1-carbothioamide
• IUPAC Traditional name: 4-tert-butylbenzenecarbothioamide
• Synonyms: 4-tert-Butylthiobenzamide; 4-(tert-butyl)benzene-1-carbothioamide; 4-tert-Butylbenzenecarbothioamide; 4-(tert-Butyl)benzene-1-carbothioamide; 4-tert-Butylthiobenzamide; 4-(tert-Butyl)benzothioamide; 对叔丁基硫代苯甲酰胺

Database IDs

• CAS Number: 57774-77-3
• EC Number: None
• MDL Number: MFCD00052485
• PubChem SID: 162056986
• PubChem CID: 2734817

CALCULATED PROPERTIES

• Acid pKa: 12.807355
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.258812
• LogD (pH = 7.4): 3.2588134
• Log P: 3.258812
• Molar Refractivity: 61.7932 cm^3
• Polarizability: 23.878569 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C (dec); 145-147°C; 145-149°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• 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-P501A

Product Information

• Purity: 95%; 97%; 98%