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

• ChemBase ID: 245109
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: s1c(nnc1/C=C/c1occc1)N
• Canonical SMILES: Nc1nnc(s1)/C=C/c1ccco1
• InChI: InChI=1S/C8H7N3OS/c9-8-11-10-7(13-8)4-3-6-2-1-5-12-6/h1-5H,(H2,9,11)
• InChIKey: VQXCMIQLBKLRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01591720
• PubChem SID: 164301019
• PubChem CID: 6108058

CALCULATED PROPERTIES

• Acid pKa: 14.814575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2290521
• LogD (pH = 7.4): 1.2290592
• Log P: 1.2290593
• Molar Refractivity: 52.8107 cm^3
• Polarizability: 18.480988 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 1.412

Product Information

• Purity: 95%