5-(furan-2-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 12547
• Molecular Formular: C6H5N3OS
• Molecular Mass: 167.1884
• Monoisotopic Mass: 167.0153328
• SMILES: c1ccoc1c1nnc(s1)N
• Canonical SMILES: Nc1nnc(s1)c1ccco1
• InChI: InChI=1S/C6H5N3OS/c7-6-9-8-5(11-6)4-2-1-3-10-4/h1-3H,(H2,7,9)
• InChIKey: NJIPARYFCVPPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(furan-2-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-Furan-2-yl-[1,3,4]thiadiazol-2-ylamine; 5-(2-furyl)-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 4447-45-4
• MDL Number: MFCD00980805
• PubChem SID: 160975854
• PubChem CID: 351610

CALCULATED PROPERTIES

• Acid pKa: 14.23617
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68863153
• LogD (pH = 7.4): 0.6886328
• Log P: 0.68863285
• Molar Refractivity: 53.0554 cm^3
• Polarizability: 15.601707 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 0.878

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%