[(2-hexylcyclopentylidene)amino]thiourea

• ChemBase编号: 155043
• 分子式: C12H23N3S
• 平均质量: 241.39612
• 单一同位素质量: 241.16126875
• SMILES: CCCCCCC1CCC/C/1=N\NC(=S)N
• Canonical SMILES: CCCCCCC1CCC/C/1=N\NC(=S)N
• InChI: InChI=1S/C12H23N3S/c1-2-3-4-5-7-10-8-6-9-11(10)14-15-12(13)16/h10H,2-9H2,1H3,(H3,13,15,16)
• InChIKey: OWGUSBISUVLUJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-hexylcyclopentylidene)amino]thiourea; {[(1E)-2-hexylcyclopentylidene]amino}thiourea
• IUPAC传统名: (2-hexylcyclopentylidene)aminothiourea; [(1E)-2-hexylcyclopentylidene]aminothiourea
• 别名: 2-Hexyl-1-cyclopentanone thiosemicarbazone; 33M20; BLT1; Block lipid transport-1; MIT 9952-53; BLT-1; [(2-hexylcyclopentylidene)amino]thiourea

登记号

• CAS号: 321673-30-7
• MDL号: MFCD00571007
• PubChem SID: 162249181
• PubChem CID: 9585336

理论计算性质

• Acid pKa: 11.728689
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): 3.788
• LogD (pH = 7.4): 3.7889776
• Log P: 3.7889915
• 摩尔折射率: 72.8165 cm^3
• 极化性: 28.555672 Å^3
• 极化表面积: 50.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: ≥13 mg/mL
• 外观: white to tan powder
• 熔点: 137 - 139°C
• 疏水性(logP): 4.41

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (HPLC); 95%
• Empirical Formula (Hill Notation): C12H23N3S

详细说明

Sigma Aldrich - SML0059

Biochem/physiol Actions
Block lipid transport-1 (BLT-1) is a specific inhibitor of the SR-BI (Scavenger receptor, class B, type I) mediated lipid transfer. The compound inhibits both cellular selective lipid uptake of HDL cholesteryl ether and efflux of cellular cholesterol to HDL.