N,N-diethyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

• ChemBase ID: 240322
• Molecular Formular: C8H13N3OS3
• Molecular Mass: 263.40332
• Monoisotopic Mass: 263.02207505
• SMILES: s1c(nnc1S)SCC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CSc1nnc(s1)S)CC
• InChI: InChI=1S/C8H13N3OS3/c1-3-11(4-2)6(12)5-14-8-10-9-7(13)15-8/h3-5H2,1-2H3,(H,9,13)
• InChIKey: GPFATSDSMKLMLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N,N-diethyl-2-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
• Synonyms: N,N-diethyl-2-[(5-mercapto-1,3,4-thiadiazol-2-yl)thio]acetamide

Database IDs

• MDL Number: MFCD06359958
• PubChem SID: 164296232
• PubChem CID: 2529391

CALCULATED PROPERTIES

• Acid pKa: 6.958865
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.344615
• LogD (pH = 7.4): 0.8263057
• Log P: 1.358891
• Molar Refractivity: 68.4495 cm^3
• Polarizability: 25.72691 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.204

Product Information

• Purity: 95%