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

• ChemBase ID: 26692
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: n1c(c(sc1N)C)c1ccc(cc1)C(C)C
• Canonical SMILES: Nc1sc(c(n1)c1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C13H16N2S/c1-8(2)10-4-6-11(7-5-10)12-9(3)16-13(14)15-12/h4-8H,1-3H3,(H2,14,15)
• InChIKey: CKBKNWSEMKPLMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[4-(propan-2-yl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(4-isopropylphenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(4-Isopropylphenyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• CAS Number: 438218-20-3
• MDL Number: MFCD03074475
• PubChem SID: 160989999
• PubChem CID: 1051585

CALCULATED PROPERTIES

• Acid pKa: 17.66955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.359234
• LogD (pH = 7.4): 4.4106097
• Log P: 4.4113083
• Molar Refractivity: 69.4514 cm^3
• Polarizability: 27.4101 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false