4-(4-hexylphenyl)-1,3-thiazol-2-amine

• ChemBase ID: 229973
• Molecular Formular: C15H20N2S
• Molecular Mass: 260.3977
• Monoisotopic Mass: 260.13471965
• SMILES: n1c(scc1c1ccc(cc1)CCCCCC)N
• Canonical SMILES: CCCCCCc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C15H20N2S/c1-2-3-4-5-6-12-7-9-13(10-8-12)14-11-18-15(16)17-14/h7-11H,2-6H2,1H3,(H2,16,17)
• InChIKey: BWIALDNCHMZULS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hexylphenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-hexylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(4-Hexyl-phenyl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD03966853
• PubChem SID: 164285883
• PubChem CID: 2392246

CALCULATED PROPERTIES

• Acid pKa: 16.706692
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2411213
• LogD (pH = 7.4): 5.256503
• Log P: 5.256703
• Molar Refractivity: 78.2505 cm^3
• Polarizability: 31.187439 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.471

Product Information

• Purity: 95%