2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethanethioamide

• ChemBase编号: 267489
• 分子式: C8H11N3OS
• 平均质量: 197.25744
• 单一同位素质量: 197.06228299
• SMILES: c1(=O)n(c(cc(n1)C)C)CC(=S)N
• Canonical SMILES: Cc1cc(C)nc(=O)n1CC(=S)N
• InChI: InChI=1S/C8H11N3OS/c1-5-3-6(2)11(4-7(9)13)8(12)10-5/h3H,4H2,1-2H3,(H2,9,13)
• InChIKey: JJEYOHTVRFXESK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethanethioamide
• IUPAC传统名: 2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethanethioamide
• 别名: 2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethanethioamide

登记号

• MDL号: MFCD09935129
• PubChem SID: 164323399
• PubChem CID: 24696468

理论计算性质

• Acid pKa: 11.783943
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.4038933
• LogD (pH = 7.4): -0.40387702
• Log P: -0.40367228
• 摩尔折射率: 56.1688 cm^3
• 极化性: 21.002134 Å^3
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.292

产品相关信息

• 纯度: 95%