1-{[1-(2-chloro-5-nitrophenyl)ethylidene]amino}-3-methylthiourea

• ChemBase编号: 81457
• 分子式: C10H11ClN4O2S
• 平均质量: 286.73794
• 单一同位素质量: 286.02912429
• SMILES: [N+](=O)(c1ccc(c(c1)/C(=N/NC(=S)NC)/C)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(/C(=N/NC(=S)NC)/C)c(cc1)Cl
• InChI: InChI=1S/C10H11ClN4O2S/c1-6(13-14-10(18)12-2)8-5-7(15(16)17)3-4-9(8)11/h3-5H,1-2H3,(H2,12,14,18)
• InChIKey: AJLXMMKUWOHNOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-chloro-5-nitrophenyl)ethylidene]amino}-3-methylthiourea
• IUPAC传统名: 1-{[1-(2-chloro-5-nitrophenyl)ethylidene]amino}-3-methylthiourea
• 别名: N1-methyl-2-[1-(2-chloro-5-nitrophenyl)ethylidene]hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00830009
• PubChem SID: 162068576
• PubChem CID: 9582160

理论计算性质

• Acid pKa: 11.322225
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2781236
• LogD (pH = 7.4): 2.2780805
• Log P: 2.2781343
• 摩尔折射率: 75.0776 cm^3
• 极化性: 27.915958 Å^3
• 极化表面积: 82.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true