2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-diethylacetamide

• ChemBase ID: 12763
• Molecular Formular: C8H14N4OS2
• Molecular Mass: 246.35296
• Monoisotopic Mass: 246.06090309
• SMILES: n1nc(sc1SCC(=O)N(CC)CC)N
• Canonical SMILES: CCN(C(=O)CSc1nnc(s1)N)CC
• InChI: InChI=1S/C8H14N4OS2/c1-3-12(4-2)6(13)5-14-8-11-10-7(9)15-8/h3-5H2,1-2H3,(H2,9,10)
• InChIKey: DEGAVFMWIQZDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-diethylacetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N,N-diethylacetamide
• Synonyms: 2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-N,N-diethyl-acetamide

Database IDs

• MDL Number: MFCD01629728
• PubChem SID: 160976070
• PubChem CID: 838722

CALCULATED PROPERTIES

• Acid pKa: 14.450418
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43675628
• LogD (pH = 7.4): 0.4367579
• Log P: 0.43675792
• Molar Refractivity: 65.1401 cm^3
• Polarizability: 23.80073 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false