(E)-N'-(3-cyano-4,5-dimethylthiophen-2-yl)-N,N-dimethylmethanimidamide

• ChemBase编号: 257350
• 分子式: C10H13N3S
• 平均质量: 207.29532
• 单一同位素质量: 207.08301843
• SMILES: c1(c(sc(c1C)C)/N=C/N(C)C)C#N
• Canonical SMILES: N#Cc1c(/N=C/N(C)C)sc(c1C)C
• InChI: InChI=1S/C10H13N3S/c1-7-8(2)14-10(9(7)5-11)12-6-13(3)4/h6H,1-4H3/b12-6+
• InChIKey: YVVFRWHFZXGSBV-WUXMJOGZSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N'-(3-cyano-4,5-dimethylthiophen-2-yl)-N,N-dimethylmethanimidamide
• IUPAC传统名: (E)-N'-(3-cyano-4,5-dimethylthiophen-2-yl)-N,N-dimethylmethanimidamide
• 别名: N'-(3-cyano-4,5-dimethylthien-2-yl)-N,N-dimethylimidoformamide

登记号

• MDL号: MFCD11505398
• PubChem SID: 164313260
• PubChem CID: 45286064

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9406994
• LogD (pH = 7.4): 2.1662633
• Log P: 2.5413399
• 摩尔折射率: 60.9972 cm^3
• 极化性: 21.727543 Å^3
• 极化表面积: 39.39 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: 117 - 119°C
• 疏水性(logP): 2.129

产品相关信息

• 纯度: 95%