5-[(furan-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 249630
• Molecular Formular: C7H7N3OS2
• Molecular Mass: 213.27998
• Monoisotopic Mass: 213.00305386
• SMILES: s1c(nnc1S)NCc1occc1
• Canonical SMILES: Sc1nnc(s1)NCc1ccco1
• InChI: InChI=1S/C7H7N3OS2/c12-7-10-9-6(13-7)8-4-5-2-1-3-11-5/h1-3H,4H2,(H,8,9)(H,10,12)
• InChIKey: XEYQHDFSWLWGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(furan-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(furan-2-ylmethyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(2-furylmethyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD07313349
• PubChem SID: 164305540
• PubChem CID: 4962547

CALCULATED PROPERTIES

• Acid pKa: 6.6297374
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4376256
• LogD (pH = 7.4): 0.7158005
• Log P: 1.467497
• Molar Refractivity: 55.5429 cm^3
• Polarizability: 19.839693 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.934

Product Information

• Purity: 95%