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

• ChemBase ID: 240661
• Molecular Formular: C7H11N3OS3
• Molecular Mass: 249.37674
• Monoisotopic Mass: 249.00642499
• SMILES: s1c(nnc1S)SCC(=O)NCCC
• Canonical SMILES: CCCNC(=O)CSc1nnc(s1)S
• InChI: InChI=1S/C7H11N3OS3/c1-2-3-8-5(11)4-13-7-10-9-6(12)14-7/h2-4H2,1H3,(H,8,11)(H,9,12)
• InChIKey: XCDDHXUELYDWNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06362483
• PubChem SID: 164296571
• PubChem CID: 4868412

CALCULATED PROPERTIES

• Acid pKa: 6.707942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2758315
• LogD (pH = 7.4): 0.6020378
• Log P: 1.3009294
• Molar Refractivity: 63.3282 cm^3
• Polarizability: 23.90003 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.775

Product Information

• Purity: 95%