6-(tert-butylsulfanyl)pyridine-3-carbothioamide

• ChemBase ID: 242281
• Molecular Formular: C10H14N2S2
• Molecular Mass: 226.36156
• Monoisotopic Mass: 226.05984046
• SMILES: c1(C(=S)N)cnc(SC(C)(C)C)cc1
• Canonical SMILES: NC(=S)c1ccc(nc1)SC(C)(C)C
• InChI: InChI=1S/C10H14N2S2/c1-10(2,3)14-8-5-4-7(6-12-8)9(11)13/h4-6H,1-3H3,(H2,11,13)
• InChIKey: OSBQNTBWBYOGPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(tert-butylsulfanyl)pyridine-3-carbothioamide
• IUPAC Traditional name: 6-(tert-butylsulfanyl)pyridine-3-carbothioamide
• Synonyms: 6-(tert-butylsulfanyl)pyridine-3-carbothioamide

Database IDs

• MDL Number: MFCD22566013
• PubChem SID: 164298191
• PubChem CID: 71756977

CALCULATED PROPERTIES

• Acid pKa: 11.432885
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4609513
• LogD (pH = 7.4): 2.461414
• Log P: 2.4613836
• Molar Refractivity: 67.996 cm^3
• Polarizability: 26.075857 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 180°C
• Hydrophobicity(logP): 3.08

Product Information

• Purity: 95%