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

• ChemBase ID: 26689
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)c1nc(sc1C)N
• InChI: InChI=1S/C14H18N2S/c1-3-4-5-11-6-8-12(9-7-11)13-10(2)17-14(15)16-13/h6-9H,3-5H2,1-2H3,(H2,15,16)
• InChIKey: OHFRQNABFFOQCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03074899
• PubChem SID: 160989996
• PubChem CID: 1767041

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.96134
• LogD (pH = 7.4): 5.0127277
• Log P: 5.0134263
• Molar Refractivity: 74.1048 cm^3
• Polarizability: 29.256918 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 17.669687
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false