ethyl 4-{1-[(carbamothioylamino)imino]ethyl}-5-methyl-1,2-oxazole-3-carboxylate

• ChemBase ID: 86571
• Molecular Formular: C10H14N4O3S
• Molecular Mass: 270.30816
• Monoisotopic Mass: 270.07866133
• SMILES: n1c(c(c(o1)C)/C(=N/NC(=S)N)/C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1/C(=N/NC(=S)N)/C)C
• InChI: InChI=1S/C10H14N4O3S/c1-4-16-9(15)8-7(6(3)17-14-8)5(2)12-13-10(11)18/h4H2,1-3H3,(H3,11,13,18)
• InChIKey: FCOAOYTYWMAUHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{1-[(carbamothioylamino)imino]ethyl}-5-methyl-1,2-oxazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-{1-[(carbamothioylamino)imino]ethyl}-5-methyl-1,2-oxazole-3-carboxylate
• Synonyms: ethyl 4-[2-(aminocarbothioyl)ethanehydrazonoyl]-5-methylisoxazole-3-carboxylate

Database IDs

• MDL Number: MFCD02090492
• PubChem SID: 162073687
• PubChem CID: 9583091

CALCULATED PROPERTIES

• Acid pKa: 11.661462
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6206639
• LogD (pH = 7.4): 0.6206657
• Log P: 0.6206715
• Molar Refractivity: 71.045 cm^3
• Polarizability: 26.384521 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true