4-[4-(methylsulfanyl)phenyl]-1,3-thiazol-2-amine

• ChemBase ID: 241008
• Molecular Formular: C10H10N2S2
• Molecular Mass: 222.3298
• Monoisotopic Mass: 222.02854033
• SMILES: n1c(scc1c1ccc(SC)cc1)N
• Canonical SMILES: CSc1ccc(cc1)c1csc(n1)N
• InChI: InChI=1S/C10H10N2S2/c1-13-8-4-2-7(3-5-8)9-6-14-10(11)12-9/h2-6H,1H3,(H2,11,12)
• InChIKey: YSUNRHCYOWYXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(methylsulfanyl)phenyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(methylsulfanyl)phenyl]-1,3-thiazol-2-amine
• Synonyms: 4-[4-(methylthio)phenyl]-1,3-thiazol-2-amine

Database IDs

• CAS Number: 105512-85-4
• MDL Number: MFCD02663906
• PubChem SID: 164296918
• PubChem CID: 2554559

CALCULATED PROPERTIES

• Acid pKa: 16.704212
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1331441
• LogD (pH = 7.4): 3.1484566
• Log P: 3.1486554
• Molar Refractivity: 62.9632 cm^3
• Polarizability: 25.071222 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.925

Product Information

• Purity: 95%