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

• ChemBase ID: 253260
• Molecular Formular: C7H9N3OS2
• Molecular Mass: 215.29586
• Monoisotopic Mass: 215.01870392
• SMILES: c1(sc(nn1)S)N(C1CC1)C(=O)C
• Canonical SMILES: CC(=O)N(c1nnc(s1)S)C1CC1
• InChI: InChI=1S/C7H9N3OS2/c1-4(11)10(5-2-3-5)6-8-9-7(12)13-6/h5H,2-3H2,1H3,(H,9,12)
• InChIKey: SDDCQVVNJNDNJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040408
• PubChem SID: 164309170
• PubChem CID: 16227722

CALCULATED PROPERTIES

• Acid pKa: 6.7093544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7523211
• LogD (pH = 7.4): 0.07940221
• Log P: 0.77734005
• Molar Refractivity: 53.5357 cm^3
• Polarizability: 20.10977 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.63

Product Information

• Purity: 95%