3-tert-butyl-1-{[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino}thiourea

• ChemBase编号: 78848
• 分子式: C12H15Br2N3OS
• 平均质量: 409.14
• 单一同位素质量: 406.93025712
• SMILES: N(=C\c1cc(cc(c1O)Br)Br)/NC(=S)NC(C)(C)C
• Canonical SMILES: S=C(NC(C)(C)C)N/N=C/c1cc(Br)cc(c1O)Br
• InChI: InChI=1S/C12H15Br2N3OS/c1-12(2,3)16-11(19)17-15-6-7-4-8(13)5-9(14)10(7)18/h4-6,18H,1-3H3,(H2,16,17,19)
• InChIKey: SNUQRBQSCHTUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-{[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino}thiourea
• IUPAC传统名: 3-tert-butyl-1-{[(3,5-dibromo-2-hydroxyphenyl)methylidene]amino}thiourea
• 别名: N1-(tert-butyl)-2-(3,5-dibromo-2-hydroxybenzylidene)hydrazine-1-carbothioamide

登记号

• MDL号: MFCD00276482
• PubChem SID: 162043611
• PubChem CID: 5708447

理论计算性质

• Acid pKa: 6.9798665
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.1627946
• LogD (pH = 7.4): 3.6254125
• Log P: 4.17686
• 摩尔折射率: 90.1614 cm^3
• 极化性: 34.09559 Å^3
• 极化表面积: 56.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true