N-(4-iodophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide

• ChemBase编号: 5908
• 分子式: C17H13IN2O3S
• 平均质量: 452.26619
• 单一同位素质量: 451.96916129
• SMILES: c1cc(I)ccc1NC(=S)OCCN1C(=O)c2ccccc2C1=O
• Canonical SMILES: S=C(Nc1ccc(cc1)I)OCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C17H13IN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)
• InChIKey: CYYIBMGIJWXZEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-iodophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide
• IUPAC传统名: N-(4-iodophenyl)[2-(1,3-dioxoisoindol-2-yl)ethoxy]carbothioamide
• 别名: O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-iodophenyl)thiocarbamate

登记号

• PubChem SID: 160969334; 99444755
• PubChem CID: 5278690

理论计算性质

JChem

• Acid pKa: 10.875506
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.394634
• LogD (pH = 7.4): 4.3944974
• Log P: 4.3946357
• 摩尔折射率: 106.1405 cm^3
• 极化性: 39.637802 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.38
• LOG S: -5.25
• 溶解度: 2.54e-03 g/l

详细说明

DrugBank - DB08284

Drug information: experimental