4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine

• ChemBase ID: 253402
• Molecular Formular: C8H10N4S
• Molecular Mass: 194.2568
• Monoisotopic Mass: 194.06261734
• SMILES: c1(c2n(ccn2)C)c(nc(s1)N)C
• Canonical SMILES: Nc1nc(c(s1)c1nccn1C)C
• InChI: InChI=1S/C8H10N4S/c1-5-6(13-8(9)11-5)7-10-3-4-12(7)2/h3-4H,1-2H3,(H2,9,11)
• InChIKey: MHYCRLDCEBMUQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-amine
• Synonyms: 4-methyl-5-(1-methyl-1H-imidazol-2-yl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD09040486
• PubChem SID: 164309312
• PubChem CID: 16227799

CALCULATED PROPERTIES

• Acid pKa: 16.49287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5006308
• LogD (pH = 7.4): 0.74105394
• Log P: 0.7454152
• Molar Refractivity: 62.7688 cm^3
• Polarizability: 19.861837 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.13

Product Information

• Purity: 95%