[(E)-[(5Z)-8-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-6-methyloct-5-en-2-ylidene]amino]thiourea

• ChemBase编号: 181998
• 分子式: C24H41N3S
• 平均质量: 403.66744
• 单一同位素质量: 403.30211933
• SMILES: C12(C(C(CCC2)(C)C)CCC(=C)C1CC/C(=C\CC/C(=N/NC(=S)N)/C)/C)C
• Canonical SMILES: NC(=S)N/N=C(/CC/C=C(\CCC1C(=C)CCC2C1(C)CCCC2(C)C)/C)\C
• InChI: InChI=1S/C24H41N3S/c1-17(9-7-10-19(3)26-27-22(25)28)11-13-20-18(2)12-14-21-23(4,5)15-8-16-24(20,21)6/h9,20-21H,2,7-8,10-16H2,1,3-6H3,(H3,25,27,28)/b17-9-,26-19+
• InChIKey: RYZOQJGBGALJTK-DSYLEHHZSA-N

名称和登记号

名称

• IUPAC标准名: [(E)-[(5Z)-8-(5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl)-6-methyloct-5-en-2-ylidene]amino]thiourea
• IUPAC传统名: (E)-[(5Z)-8-(5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl)-6-methyloct-5-en-2-ylidene]aminothiourea

登记号

• PubChem SID: 164237908
• PubChem CID: 16395334

理论计算性质

• Acid pKa: 11.7395935
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 6.317783
• LogD (pH = 7.4): 6.3181334
• Log P: 6.318139
• 摩尔折射率: 126.2882 cm^3
• 极化性: 49.49867 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds