1-(2,6-dichloropyridine-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]thiourea

• ChemBase编号: 95248
• 分子式: C14H8Cl2F3N3OS
• 平均质量: 394.1990296
• 单一同位素质量: 392.97172291
• SMILES: N(C(=S)Nc1cccc(c1)C(F)(F)F)C(=O)c1cc(nc(c1)Cl)Cl
• Canonical SMILES: S=C(NC(=O)c1cc(Cl)nc(c1)Cl)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8Cl2F3N3OS/c15-10-4-7(5-11(16)21-10)12(23)22-13(24)20-9-3-1-2-8(6-9)14(17,18)19/h1-6H,(H2,20,22,23,24)
• InChIKey: STLKPXBHYVLROI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dichloropyridine-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]thiourea
• IUPAC传统名: 1-(2,6-dichloropyridine-4-carbonyl)-3-[3-(trifluoromethyl)phenyl]thiourea
• 别名: N-(2,6-dichloroisonicotinoyl)-N'-[3-(trifluoromethyl)phenyl]thiourea

登记号

• MDL号: MFCD01935096
• PubChem SID: 162081898
• PubChem CID: 2779450

理论计算性质

• Acid pKa: 5.428226
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6028204
• LogD (pH = 7.4): 3.695464
• Log P: 4.9186826
• 摩尔折射率: 93.374 cm^3
• 极化性: 33.395588 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true