5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 26519
• Molecular Formular: C14H18N2S
• Molecular Mass: 246.37112
• Monoisotopic Mass: 246.11906959
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)c1nc(sc1C)N)C
• InChI: InChI=1S/C14H18N2S/c1-9(2)8-11-4-6-12(7-5-11)13-10(3)17-14(15)16-13/h4-7,9H,8H2,1-3H3,(H2,15,16)
• InChIKey: JAWTYNQXXKBFTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-methyl-4-[4-(2-methylpropyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-(4-Isobutylphenyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD03074358
• PubChem SID: 160989826
• PubChem CID: 842718

CALCULATED PROPERTIES

• Acid pKa: 17.669619
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8037963
• LogD (pH = 7.4): 4.8551784
• Log P: 4.855877
• Molar Refractivity: 74.0524 cm^3
• Polarizability: 29.2568 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false