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

• ChemBase ID: 74049
• Molecular Formular: C7H10N4O2S
• Molecular Mass: 214.2449
• Monoisotopic Mass: 214.05244658
• SMILES: n1c(scc1C(=O)OCC)NC(=N)N
• Canonical SMILES: CCOC(=O)c1csc(n1)NC(=N)N
• InChI: InChI=1S/C7H10N4O2S/c1-2-13-5(12)4-3-14-7(10-4)11-6(8)9/h3H,2H2,1H3,(H4,8,9,10,11)
• InChIKey: LBSBQVAGEVSBQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-carbamimidamido-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: ethyl 2-carbamimidamido-1,3-thiazole-4-carboxylate
• Synonyms: (4-Ethoxycarbonylthiazol-2-yl)guanidine 95+%

Database IDs

• MDL Number: MFCD01313282
• PubChem SID: 162038968
• PubChem CID: 2736342

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.97536427
• LogD (pH = 7.4): 0.522204
• Log P: 0.83641684
• Molar Refractivity: 63.2754 cm^3
• Polarizability: 19.386497 Å^3
• Polar Surface Area: 101.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222°C

Safety Information

• Storage Warning: Irritant