3-tert-butylbenzene-1-carbothioamide

• ChemBase ID: 292285
• Molecular Formular: C11H15NS
• Molecular Mass: 193.3085
• Monoisotopic Mass: 193.09252049
• SMILES: CC(C)(C)c1cccc(c1)C(=S)N
• Canonical SMILES: NC(=S)c1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C11H15NS/c1-11(2,3)9-6-4-5-8(7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
• InChIKey: VRVYIIASIHOGIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylbenzene-1-carbothioamide
• IUPAC Traditional name: 3-tert-butylbenzenecarbothioamide
• Synonyms: 3-(tert-Butyl)benzothioamide

Database IDs

• CAS Number: 1314936-03-2
• PubChem SID: 180677816
• PubChem CID: 46779073

CALCULATED PROPERTIES

• Acid pKa: 12.678446
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.258812
• LogD (pH = 7.4): 3.258814
• Log P: 3.258812
• Molar Refractivity: 61.7932 cm^3
• Polarizability: 23.87881 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%