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

• ChemBase ID: 238183
• Molecular Formular: C15H20N2S
• Molecular Mass: 260.3977
• Monoisotopic Mass: 260.13471965
• SMILES: n1c(c2c(cc(cc2)C(C)C)C(C)C)csc1N
• Canonical SMILES: Nc1scc(n1)c1ccc(cc1C(C)C)C(C)C
• InChI: InChI=1S/C15H20N2S/c1-9(2)11-5-6-12(13(7-11)10(3)4)14-8-18-15(16)17-14/h5-10H,1-4H3,(H2,16,17)
• InChIKey: ZONWSTSGGSUDLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2,4-bis(propan-2-yl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,4-diisopropylphenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,4-diisopropylphenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD06655130
• PubChem SID: 164294093
• PubChem CID: 3745065

CALCULATED PROPERTIES

• Acid pKa: 16.702328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.995173
• LogD (pH = 7.4): 5.0102606
• Log P: 5.0104566
• Molar Refractivity: 78.5859 cm^3
• Polarizability: 31.105082 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.881

Product Information

• Purity: 95%