[(2-hexylcyclopentylidene)amino]thiourea

• ChemBase ID: 155043
• Molecular Formular: C12H23N3S
• Molecular Mass: 241.39612
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-hexylcyclopentylidene)amino]thiourea; {[(1E)-2-hexylcyclopentylidene]amino}thiourea
• IUPAC Traditional name: (2-hexylcyclopentylidene)aminothiourea; [(1E)-2-hexylcyclopentylidene]aminothiourea
• Synonyms: 2-Hexyl-1-cyclopentanone thiosemicarbazone; 33M20; BLT1; Block lipid transport-1; MIT 9952-53; BLT-1; [(2-hexylcyclopentylidene)amino]thiourea

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 11.728689
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.788
• LogD (pH = 7.4): 3.7889776
• Log P: 3.7889915
• Molar Refractivity: 72.8165 cm^3
• Polarizability: 28.555672 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥13 mg/mL
• Apperance: white to tan powder
• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 4.41

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

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.