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

• ChemBase编号: 201207
• 分子式: C14H20N4O3S
• 平均质量: 324.3986
• 单一同位素质量: 324.12561152
• SMILES: c12c(c(c(cc1OCO2)CCN(C(=S)NC)C)/C=N/N)OC
• Canonical SMILES: N/N=C/c1c(CCN(C(=S)NC)C)cc2c(c1OC)OCO2
• InChI: InChI=1S/C14H20N4O3S/c1-16-14(22)18(2)5-4-9-6-11-13(21-8-20-11)12(19-3)10(9)7-17-15/h6-7H,4-5,8,15H2,1-3H3,(H,16,22)/b17-7+
• InChIKey: SNBSMWVYYMUOCP-REZTVBANSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257117
• PubChem CID: 6874765

理论计算性质

• Acid pKa: 14.434928
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1010039
• LogD (pH = 7.4): 1.1044049
• Log P: 1.1044486
• 摩尔折射率: 90.5465 cm^3
• 极化性: 34.22137 Å^3
• 极化表面积: 81.34 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

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds