3-{[4-chloro-1-(4-fluorophenyl)butylidene]amino}-1-(2,4-dimethylphenyl)thiourea

• ChemBase编号: 96351
• 分子式: C19H21ClFN3S
• 平均质量: 377.9065432
• 单一同位素质量: 377.11287459
• SMILES: N(=C(\c1ccc(cc1)F)/CCCCl)/NC(=S)Nc1ccc(cc1C)C
• Canonical SMILES: ClCCC/C(=N\NC(=S)Nc1ccc(cc1C)C)/c1ccc(cc1)F
• InChI: InChI=1S/C19H21ClFN3S/c1-13-5-10-17(14(2)12-13)22-19(25)24-23-18(4-3-11-20)15-6-8-16(21)9-7-15/h5-10,12H,3-4,11H2,1-2H3,(H2,22,24,25)
• InChIKey: CZJCTQHBOKDSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-chloro-1-(4-fluorophenyl)butylidene]amino}-1-(2,4-dimethylphenyl)thiourea
• IUPAC传统名: 3-{[4-chloro-1-(4-fluorophenyl)butylidene]amino}-1-(2,4-dimethylphenyl)thiourea
• 别名: N1-(2,4-dimethylphenyl)-2-[4-chloro-1-(4-fluorophenyl)butylidene]hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00114608
• PubChem SID: 162083000
• PubChem CID: 5910064

理论计算性质

• Acid pKa: 9.443243
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 5.9841194
• LogD (pH = 7.4): 5.9805207
• Log P: 5.9842367
• 摩尔折射率: 109.0129 cm^3
• 极化性: 40.546425 Å^3
• 极化表面积: 36.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Harmful