ethyl 2-carbamimidamido-4-methyl-1,3-thiazole-5-carboxylate

• ChemBase ID: 122761
• Molecular Formular: C8H12N4O2S
• Molecular Mass: 228.27148
• Monoisotopic Mass: 228.06809664
• SMILES: c1(sc(nc1C)NC(=N)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc(nc1C)NC(=N)N
• InChI: InChI=1S/C8H12N4O2S/c1-3-14-6(13)5-4(2)11-8(15-5)12-7(9)10/h3H2,1-2H3,(H4,9,10,11,12)
• InChIKey: HYYMOZMJVDQRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamimidamido-4-methyl-1,3-thiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-carbamimidamido-4-methyl-1,3-thiazole-5-carboxylate
• Synonyms: ethyl 2-guanidino-4-methylthiazole-5-carboxylate

Database IDs

• PubChem SID: 162217114
• PubChem CID: 16641405

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7173488
• LogD (pH = 7.4): 0.70316267
• Log P: 0.91437614
• Molar Refractivity: 68.023 cm^3
• Polarizability: 21.128315 Å^3
• Polar Surface Area: 101.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true