N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

• ChemBase ID: 113202
• Molecular Formular: C7H5N3OS3
• Molecular Mass: 243.3291
• Monoisotopic Mass: 242.9594748
• SMILES: c1(sc(nn1)S)NC(=O)c1sccc1
• Canonical SMILES: Sc1nnc(s1)NC(=O)c1cccs1
• InChI: InChI=1S/C7H5N3OS3/c11-5(4-2-1-3-13-4)8-6-9-10-7(12)14-6/h1-3H,(H,10,12)(H,8,9,11)
• InChIKey: PSIUJUHUCFDTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
• IUPAC Traditional name: N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
• Synonyms: {N}-(5-mercapto-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide

Database IDs

• MDL Number: MFCD03959015
• PubChem SID: 162097883
• PubChem CID: 2370736

CALCULATED PROPERTIES

• Acid pKa: 6.2098246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.139372
• LogD (pH = 7.4): 0.8176827
• Log P: 2.2147653
• Molar Refractivity: 60.769 cm^3
• Polarizability: 21.76299 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.001

Product Information

• Purity: 95+%