4-(propan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thiol

• ChemBase编号: 311711
• 分子式: C11H18N2S
• 平均质量: 210.33902
• 单一同位素质量: 210.11906959
• SMILES: C12=C(N=C(NC1C(C)C)S)CCCC2
• Canonical SMILES: SC1=NC2=C(C(N1)C(C)C)CCCC2
• InChI: InChI=1S/C11H18N2S/c1-7(2)10-8-5-3-4-6-9(8)12-11(14)13-10/h7,10H,3-6H2,1-2H3,(H2,12,13,14)
• InChIKey: HEGPWLIGDINTCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(propan-2-yl)-3,4,5,6,7,8-hexahydroquinazoline-2-thiol
• IUPAC传统名: 4-isopropyl-3,4,5,6,7,8-hexahydroquinazoline-2-thiol
• 别名: 4-isopropyl-3,4,5,6,7,8-hexahydroquinazoline-2-thiol

登记号

• CAS号: 378760-14-6
• MDL号: MFCD02932359

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4214962
• LogD (pH = 7.4): 3.4215462
• Log P: 3.4215455
• 摩尔折射率: 63.3021 cm^3
• 极化性: 24.241175 Å^3
• 极化表面积: 24.39 Å^2