4-(tert-butylsulfanyl)benzene-1-carbothioamide

• ChemBase ID: 242283
• Molecular Formular: C11H15NS2
• Molecular Mass: 225.3735
• Monoisotopic Mass: 225.06459149
• SMILES: C(=S)(c1ccc(SC(C)(C)C)cc1)N
• Canonical SMILES: NC(=S)c1ccc(cc1)SC(C)(C)C
• InChI: InChI=1S/C11H15NS2/c1-11(2,3)14-9-6-4-8(5-7-9)10(12)13/h4-7H,1-3H3,(H2,12,13)
• InChIKey: ZCUKPGVHPVCYSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butylsulfanyl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(tert-butylsulfanyl)benzenecarbothioamide
• Synonyms: 4-(tert-butylsulfanyl)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD22566014
• PubChem SID: 164298193
• PubChem CID: 71756978

CALCULATED PROPERTIES

• Acid pKa: 12.491609
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0845985
• LogD (pH = 7.4): 3.0846016
• Log P: 3.0845985
• Molar Refractivity: 69.8394 cm^3
• Polarizability: 26.98554 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.331

Product Information

• Purity: 95%