N-{3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]phenyl}acetamide

• ChemBase ID: 255151
• Molecular Formular: C10H10N4OS2
• Molecular Mass: 266.3426
• Monoisotopic Mass: 266.02960296
• SMILES: s1c(nnc1S)Nc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)Nc1nnc(s1)S
• InChI: InChI=1S/C10H10N4OS2/c1-6(15)11-7-3-2-4-8(5-7)12-9-13-14-10(16)17-9/h2-5H,1H3,(H,11,15)(H,12,13)(H,14,16)
• InChIKey: VYXZRWHKPSCGKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]phenyl}acetamide
• IUPAC Traditional name: N-{3-[(5-sulfanyl-1,3,4-thiadiazol-2-yl)amino]phenyl}acetamide
• Synonyms: N-{3-[(5-mercapto-1,3,4-thiadiazol-2-yl)amino]phenyl}acetamide

Database IDs

• MDL Number: MFCD09971455
• PubChem SID: 164311061
• PubChem CID: 28819180

CALCULATED PROPERTIES

• Acid pKa: 6.955718
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8732563
• LogD (pH = 7.4): 1.3530225
• Log P: 1.8876352
• Molar Refractivity: 71.6948 cm^3
• Polarizability: 25.97739 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.308

Product Information

• Purity: 95%