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

• ChemBase ID: 229936
• Molecular Formular: C12H14N4OS2
• Molecular Mass: 294.39576
• Monoisotopic Mass: 294.06090309
• SMILES: s1c(nnc1N)SCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C12H14N4OS2/c1-7-3-4-9(8(2)5-7)14-10(17)6-18-12-16-15-11(13)19-12/h3-5H,6H2,1-2H3,(H2,13,15)(H,14,17)
• InChIKey: LQEZRHFISQPTDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
• Synonyms: 2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-N-(2,4-dimethyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD00433645
• PubChem SID: 164285846
• PubChem CID: 673891

CALCULATED PROPERTIES

• Acid pKa: 13.902556
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5438755
• LogD (pH = 7.4): 2.5438771
• Log P: 2.5438771
• Molar Refractivity: 82.387 cm^3
• Polarizability: 29.498037 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.113

Product Information

• Purity: 95%