2-(2,2-dimethylhydrazin-1-yl)-N-methylethanethioamide

• ChemBase编号: 85444
• 分子式: C5H13N3S
• 平均质量: 147.24182
• 单一同位素质量: 147.08301843
• SMILES: N(CC(=S)NC)N(C)C
• Canonical SMILES: CNC(=S)CNN(C)C
• InChI: InChI=1S/C5H13N3S/c1-6-5(9)4-7-8(2)3/h7H,4H2,1-3H3,(H,6,9)
• InChIKey: ZPNDWXKRZGSJPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,2-dimethylhydrazin-1-yl)-N-methylethanethioamide
• IUPAC传统名: 2-(2,2-dimethylhydrazin-1-yl)-N-methylethanethioamide
• 别名: N1-methyl-2-(2,2-dimethylhydrazino)ethanethioamide

登记号

• MDL号: MFCD00175349
• PubChem SID: 162072560
• PubChem CID: 2795375

理论计算性质

• Acid pKa: 11.448076
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.6257087
• LogD (pH = 7.4): -0.89005136
• Log P: -0.8597578
• 摩尔折射率: 54.2994 cm^3
• 极化性: 17.372726 Å^3
• 极化表面积: 27.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true