2-amino-N-(prop-2-en-1-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 117263
• Molecular Formular: C7H9N3OS
• Molecular Mass: 183.23086
• Monoisotopic Mass: 183.04663292
• SMILES: c1(nc(sc1)N)C(=O)NCC=C
• Canonical SMILES: Nc1nc(cs1)C(=O)NCC=C
• InChI: InChI=1S/C7H9N3OS/c1-2-3-9-6(11)5-4-12-7(8)10-5/h2,4H,1,3H2,(H2,8,10)(H,9,11)
• InChIKey: QHVFKNAQEYREAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(prop-2-en-1-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-amino-N-(prop-2-en-1-yl)-1,3-thiazole-4-carboxamide
• Synonyms: N-Allyl-2-amino-1,3-thiazole-4-carboxamide

Database IDs

• MDL Number: MFCD09864139
• PubChem SID: 162102636
• PubChem CID: 42281852

CALCULATED PROPERTIES

• Acid pKa: 14.712719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6786799
• LogD (pH = 7.4): 0.6787779
• Log P: 0.6787792
• Molar Refractivity: 48.2059 cm^3
• Polarizability: 17.437525 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.089

Product Information

• Purity: 95+%