1-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea

• ChemBase编号: 201204
• 分子式: C14H18N2O4S
• 平均质量: 310.36872
• 单一同位素质量: 310.09872807
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NC)C)C=O)OC
• Canonical SMILES: CNC(=S)N(CCc1cc2OCOc2c(c1C=O)OC)C
• InChI: InChI=1S/C14H18N2O4S/c1-15-14(21)16(2)5-4-9-6-11-13(20-8-19-11)12(18-3)10(9)7-17/h6-7H,4-5,8H2,1-3H3,(H,15,21)
• InChIKey: UOBAIGLLODEIRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea
• IUPAC传统名: 1-[2-(6-formyl-7-methoxy-2H-1,3-benzodioxol-5-yl)ethyl]-1,3-dimethylthiourea

登记号

• PubChem SID: 164257114
• PubChem CID: 908776

理论计算性质

• Acid pKa: 14.434928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3882626
• LogD (pH = 7.4): 1.3882626
• Log P: 1.3882627
• 摩尔折射率: 84.0053 cm^3
• 极化性: 32.142418 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds