N-cyclopropyl-N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)propanamide

• ChemBase ID: 249417
• Molecular Formular: C8H11N3OS2
• Molecular Mass: 229.32244
• Monoisotopic Mass: 229.03435399
• SMILES: c1(sc(nn1)S)N(C1CC1)C(=O)CC
• Canonical SMILES: CCC(=O)N(c1nnc(s1)S)C1CC1
• InChI: InChI=1S/C8H11N3OS2/c1-2-6(12)11(5-3-4-5)7-9-10-8(13)14-7/h5H,2-4H2,1H3,(H,10,13)
• InChIKey: VENZWTXKZARVDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)propanamide
• IUPAC Traditional name: N-cyclopropyl-N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)propanamide
• Synonyms: N-cyclopropyl-N-(5-mercapto-1,3,4-thiadiazol-2-yl)propanamide

Database IDs

• MDL Number: MFCD06655793
• PubChem SID: 164305327
• PubChem CID: 4962368

CALCULATED PROPERTIES

• Acid pKa: 6.82862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4587244
• LogD (pH = 7.4): 0.8600578
• Log P: 1.477876
• Molar Refractivity: 58.1626 cm^3
• Polarizability: 21.93276 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 0.862

Product Information

• Purity: 95%