2,6-diethylpyridine-4-carbothioamide

• ChemBase编号: 167367
• 分子式: C10H14N2S
• 平均质量: 194.29656
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2,6-diethylpyridine-4-carbothioamide
• IUPAC传统名: 2,6-diethylpyridine-4-carbothioamide
• 别名: 2,4-Diethyl-4-pyridinecarbothioamide; 2,4-Diethylisonicotinic Acid Thioamide; 2,6-Diethyl-4-thioisonicotinamide

登记号

• PubChem SID: 162261500
• PubChem CID: 71316060

理论计算性质

• Acid pKa: 12.006059
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8331931
• LogD (pH = 7.4): 2.1537278
• Log P: 2.1598952
• 摩尔折射率: 59.4072 cm^3
• 极化性: 22.864403 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D445100

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