ethyl [(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]formate

• ChemBase ID: 57792
• Molecular Formular: C8H11N3O3S
• Molecular Mass: 229.25624
• Monoisotopic Mass: 229.05211223
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(=O)Nc1nnc(s1)CC
• InChI: InChI=1S/C8H11N3O3S/c1-3-5-10-11-8(15-5)9-6(12)7(13)14-4-2/h3-4H2,1-2H3,(H,9,11,12)
• InChIKey: WHMNFSRXURXQLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl [(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]formate
• IUPAC Traditional name: ethyl [(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]formate
• Synonyms: Ethyl [(5-ethyl-1,3,4-thiadiazol-2-yl)amino](oxo)-acetate

Database IDs

• MDL Number: MFCD04278008
• PubChem SID: 162062555
• PubChem CID: 2210029

CALCULATED PROPERTIES

• Acid pKa: 9.519435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1894418
• LogD (pH = 7.4): 1.1863604
• Log P: 1.1894823
• Molar Refractivity: 56.1057 cm^3
• Polarizability: 20.394512 Å^3
• Polar Surface Area: 81.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false