1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one

• ChemBase编号: 798570
• 分子式: C12H17N3OS
• 平均质量: 251.34788
• 单一同位素质量: 251.10923318
• SMILES: N1(C(=S)N(C(=O)C1=CC=C1N(CCC1)C)C)C
• Canonical SMILES: CN1CCCC1=CC=C1C(=O)N(C(=S)N1C)C
• InChI: InChI=1S/C12H17N3OS/c1-13-8-4-5-9(13)6-7-10-11(16)15(3)12(17)14(10)2/h6-7H,4-5,8H2,1-3H3
• InChIKey: SXRPCRZFBUCPSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one
• IUPAC传统名: 1,3-dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-2-sulfanylideneimidazolidin-4-one
• 别名: 1,3-dimethyl-5-((1-methyl-2-pyrrolidinylidene)ethylidene)-2-thioxoimidazolidine-4-one

登记号

• CAS号: 2445-60-5

理论计算性质

• 摩尔折射率: 76.3779 cm^3
• 极化性: 27.81257 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.914106
• LogD (pH = 7.4): -0.14197259
• Log P: 0.648165

分子性质

产品相关信息

• 纯度: 98%