N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(2-hydroxyethyl)ethanediamide

• ChemBase ID: 57794
• Molecular Formular: C8H12N4O3S
• Molecular Mass: 244.27088
• Monoisotopic Mass: 244.06301126
• SMILES: c1(sc(nn1)CC)NC(=O)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)C(=O)Nc1nnc(s1)CC
• InChI: InChI=1S/C8H12N4O3S/c1-2-5-11-12-8(16-5)10-7(15)6(14)9-3-4-13/h13H,2-4H2,1H3,(H,9,14)(H,10,12,15)
• InChIKey: HZDOBUGVJYWLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(2-hydroxyethyl)ethanediamide
• IUPAC Traditional name: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-(2-hydroxyethyl)ethanediamide
• Synonyms: N-(5-Ethyl-1,3,4-thiadiazol-2-yl)-N'-(2-hydroxyethyl)ethanediamide

Database IDs

• MDL Number: MFCD05150214
• PubChem SID: 162062557
• PubChem CID: 5145554

CALCULATED PROPERTIES

• Acid pKa: 9.692258
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.81994915
• LogD (pH = 7.4): -0.8220169
• Log P: -0.81992155
• Molar Refractivity: 59.5992 cm^3
• Polarizability: 21.499231 Å^3
• Polar Surface Area: 104.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false