4-(4-hexylphenyl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 233775
• Molecular Formular: C16H22N2S
• Molecular Mass: 274.42428
• Monoisotopic Mass: 274.15036971
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)CCCCCC
• Canonical SMILES: CCCCCCc1ccc(cc1)c1nc(sc1C)N
• InChI: InChI=1S/C16H22N2S/c1-3-4-5-6-7-13-8-10-14(11-9-13)15-12(2)19-16(17)18-15/h8-11H,3-7H2,1-2H3,(H2,17,18)
• InChIKey: WASYNUYLPZKAOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hexylphenyl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-hexylphenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(4-hexylphenyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD05263121
• PubChem SID: 164289685
• PubChem CID: 2113249

CALCULATED PROPERTIES

• Acid pKa: 17.669687
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.850477
• LogD (pH = 7.4): 5.901865
• Log P: 5.902564
• Molar Refractivity: 83.3068 cm^3
• Polarizability: 32.949657 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.67

Product Information

• Purity: 95%