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

• ChemBase ID: 113203
• Molecular Formular: C7H5N3O2S2
• Molecular Mass: 227.2635
• Monoisotopic Mass: 226.98231842
• SMILES: c1(sc(nn1)S)NC(=O)c1occc1
• Canonical SMILES: Sc1nnc(s1)NC(=O)c1ccco1
• InChI: InChI=1S/C7H5N3O2S2/c11-5(4-2-1-3-12-4)8-6-9-10-7(13)14-6/h1-3H,(H,10,13)(H,8,9,11)
• InChIKey: HGXFKPINWJTKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03959095
• PubChem SID: 162098333
• PubChem CID: 2370925

CALCULATED PROPERTIES

• Acid pKa: 5.91768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2206328
• LogD (pH = 7.4): -0.50869125
• Log P: 1.3621305
• Molar Refractivity: 56.27 cm^3
• Polarizability: 19.988604 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.186

Product Information

• Purity: 95+%