2,6-diethylpyridine-4-carbothioamide

• ChemBase ID: 167367
• Molecular Formular: C10H14N2S
• Molecular Mass: 194.29656
• Monoisotopic Mass: 194.08776946
• SMILES: c1c(nc(cc1C(=S)N)CC)CC
• Canonical SMILES: CCc1nc(CC)cc(c1)C(=S)N
• InChI: InChI=1S/C10H14N2S/c1-3-8-5-7(10(11)13)6-9(4-2)12-8/h5-6H,3-4H2,1-2H3,(H2,11,13)
• InChIKey: KYPAKUOODAWMJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-diethylpyridine-4-carbothioamide
• IUPAC Traditional name: 2,6-diethylpyridine-4-carbothioamide
• Synonyms: 2,4-Diethyl-4-pyridinecarbothioamide; 2,4-Diethylisonicotinic Acid Thioamide; 2,6-Diethyl-4-thioisonicotinamide

Database IDs

• PubChem SID: 162261500
• PubChem CID: 71316060

CALCULATED PROPERTIES

• Acid pKa: 12.006059
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8331931
• LogD (pH = 7.4): 2.1537278
• Log P: 2.1598952
• Molar Refractivity: 59.4072 cm^3
• Polarizability: 22.864403 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D445100

2,6-Diethyl-4-thioisonicotinamide is an impurity of Ethionamide (E890420).