3-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 274233
• 分子式: C8H9ClN4O2S
• 平均质量: 260.70066
• 单一同位素质量: 260.01347423
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1c(snn1)Cl
• Canonical SMILES: O=C1NC(C(=O)N1Cc1nnsc1Cl)(C)C
• InChI: InChI=1S/C8H9ClN4O2S/c1-8(2)6(14)13(7(15)10-8)3-4-5(9)16-12-11-4/h3H2,1-2H3,(H,10,15)
• InChIKey: YOMPPGQPRLFUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione
• 别名: 3-[(5-chloro-1,2,3-thiadiazol-4-yl)methyl]-5,5-dimethylimidazolidine-2,4-dione

登记号

• MDL号: MFCD12144539
• PubChem SID: 164330143
• PubChem CID: 43407959

理论计算性质

• Acid pKa: 9.507309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93966645
• LogD (pH = 7.4): 0.9363687
• Log P: 0.939709
• 摩尔折射率: 57.5031 cm^3
• 极化性: 22.24955 Å^3
• 极化表面积: 75.19 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): 0.136

产品相关信息

• 纯度: 95%