5-(tert-butylsulfanyl)pyridine-2-carbothioamide

• ChemBase ID: 242883
• Molecular Formular: C10H14N2S2
• Molecular Mass: 226.36156
• Monoisotopic Mass: 226.05984046
• SMILES: n1c(C(=S)N)ccc(SC(C)(C)C)c1
• Canonical SMILES: NC(=S)c1ccc(cn1)SC(C)(C)C
• InChI: InChI=1S/C10H14N2S2/c1-10(2,3)14-7-4-5-8(9(11)13)12-6-7/h4-6H,1-3H3,(H2,11,13)
• InChIKey: SHSOYZAKNQQBDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butylsulfanyl)pyridine-2-carbothioamide
• IUPAC Traditional name: 5-(tert-butylsulfanyl)pyridine-2-carbothioamide
• Synonyms: 5-(tert-butylsulfanyl)pyridine-2-carbothioamide

Database IDs

• MDL Number: MFCD22578532
• PubChem SID: 164298793
• PubChem CID: 71757100

CALCULATED PROPERTIES

• Acid pKa: 13.840552
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2524936
• LogD (pH = 7.4): 2.252773
• Log P: 2.2527764
• Molar Refractivity: 67.3105 cm^3
• Polarizability: 26.07049 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 3.03

Product Information

• Purity: 95%