5-methyl-5-(thiophen-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 267316
• 分子式: C8H8N2O2S
• 平均质量: 196.22632
• 单一同位素质量: 196.03064851
• SMILES: N1C(=O)C(NC1=O)(c1cscc1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)c1cscc1
• InChI: InChI=1S/C8H8N2O2S/c1-8(5-2-3-13-4-5)6(11)9-7(12)10-8/h2-4H,1H3,(H2,9,10,11,12)
• InChIKey: PUTWZZJHSOQALV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(thiophen-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-(thiophen-3-yl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-(thiophen-3-yl)imidazolidine-2,4-dione

登记号

• MDL号: MFCD16547554
• PubChem SID: 164323226
• PubChem CID: 268924

理论计算性质

• Acid pKa: 9.796592
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.69939506
• LogD (pH = 7.4): 0.6976976
• Log P: 0.69941676
• 摩尔折射率: 47.2231 cm^3
• 极化性: 18.134855 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 151 - 153°C
• 疏水性(logP): 0.692

产品相关信息

• 纯度: 95%