{[(2S,7S,15S)-5-[(carbamothioylamino)imino]-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]amino}thiourea

• ChemBase编号: 187411
• 分子式: C21H34N6S2
• 平均质量: 434.66486
• 单一同位素质量: 434.22863712
• SMILES: [C@]12(C3C(C4[C@@](/C(=N\NC(=S)N)/CC4)(CC3)C)CC[C@H]1C/C(=N\NC(=S)N)/CC2)C
• Canonical SMILES: NC(=S)N/N=C\1/CC[C@]2([C@H](C1)CCC1C2CC[C@]2(C1CC/C/2=N/NC(=S)N)C)C
• InChI: InChI=1S/C21H34N6S2/c1-20-9-7-13(24-26-18(22)28)11-12(20)3-4-14-15-5-6-17(25-27-19(23)29)21(15,2)10-8-16(14)20/h12,14-16H,3-11H2,1-2H3,(H3,22,26,28)(H3,23,27,29)/t12-,14?,15?,16?,20-,21-/m0/s1
• InChIKey: MEXIFKWHLHNKJI-CEAWRISFSA-N

名称和登记号

名称

• IUPAC标准名: {[(2S,7S,15S)-5-[(carbamothioylamino)imino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]amino}thiourea
• IUPAC传统名: [(2S,7S,15S)-5-[(carbamothioylamino)imino]-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]aminothiourea

登记号

• PubChem SID: 164243321
• PubChem CID: 16396816

理论计算性质

• Acid pKa: 11.427368
• 质子受体: 2
• 质子供体: 4
• LogD (pH = 5.5): 3.9330273
• LogD (pH = 7.4): 3.9338446
• Log P: 3.9338577
• 摩尔折射率: 125.962 cm^3
• 极化性: 49.376537 Å^3
• 极化表面积: 100.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Z/E Isomers
• 分类: Derivatives & analogs of Natural Compounds