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

• ChemBase ID: 257705
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1(c(sc(n1)N)C(C)C)c1ccccc1
• Canonical SMILES: Nc1sc(c(n1)c1ccccc1)C(C)C
• InChI: InChI=1S/C12H14N2S/c1-8(2)11-10(14-12(13)15-11)9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,13,14)
• InChIKey: IRROOFDKQPHXMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-(propan-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 5-isopropyl-4-phenyl-1,3-thiazol-2-amine
• Synonyms: 5-isopropyl-4-phenyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09733229
• PubChem SID: 164313615
• PubChem CID: 16786472

CALCULATED PROPERTIES

• Acid pKa: 17.515955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8597116
• LogD (pH = 7.4): 3.8973835
• Log P: 3.897887
• Molar Refractivity: 64.2562 cm^3
• Polarizability: 25.647083 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 4.001

Product Information

• Purity: 95%