2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetamide

• ChemBase ID: 255271
• Molecular Formular: C6H9N3OS2
• Molecular Mass: 203.28516
• Monoisotopic Mass: 203.01870392
• SMILES: s1c(c(nc1N)C)SCC(=O)N
• Canonical SMILES: NC(=O)CSc1sc(nc1C)N
• InChI: InChI=1S/C6H9N3OS2/c1-3-5(11-2-4(7)10)12-6(8)9-3/h2H2,1H3,(H2,7,10)(H2,8,9)
• InChIKey: DYDYXSPFKLYGRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanyl]acetamide
• Synonyms: 2-[(2-amino-4-methyl-1,3-thiazol-5-yl)thio]acetamide

Database IDs

• MDL Number: MFCD09935034
• PubChem SID: 164311181
• PubChem CID: 24696382

CALCULATED PROPERTIES

• Acid pKa: 15.411809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.25009286
• LogD (pH = 7.4): -0.22764161
• Log P: -0.22734727
• Molar Refractivity: 50.0048 cm^3
• Polarizability: 19.04372 Å^3
• Polar Surface Area: 82.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.229

Product Information

• Purity: 95%