3-(3-cyano-4-methylphenyl)-1-methyl-1-(thian-4-yl)urea

• ChemBase编号: 358302
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: C(=O)(N(C1CCSCC1)C)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)N(C1CCSCC1)C
• InChI: InChI=1S/C15H19N3OS/c1-11-3-4-13(9-12(11)10-16)17-15(19)18(2)14-5-7-20-8-6-14/h3-4,9,14H,5-8H2,1-2H3,(H,17,19)
• InChIKey: AQPOWWFTLJHZDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyano-4-methylphenyl)-1-methyl-1-(thian-4-yl)urea
• IUPAC传统名: 3-(3-cyano-4-methylphenyl)-1-methyl-1-(thian-4-yl)urea
• 别名: N'-(3-cyano-4-methylphenyl)-N-methyl-N-(tetrahydro-2H-thiopyran-4-yl)urea

理论计算性质

JChem

• Acid pKa: 13.447573
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5469406
• LogD (pH = 7.4): 2.5469403
• Log P: 2.5469406
• 摩尔折射率: 84.607 cm^3
• 极化性: 31.477356 Å^3
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 56.13 Å^2
• 可自由旋转的化学键: 2