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

• ChemBase ID: 268628
• Molecular Formular: C7H7N3OS
• Molecular Mass: 181.21498
• Monoisotopic Mass: 181.03098286
• SMILES: n1c(nsc1N)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nsc(n1)N
• InChI: InChI=1S/C7H7N3OS/c1-4-2-3-5(11-4)6-9-7(8)12-10-6/h2-3H,1H3,(H2,8,9,10)
• InChIKey: SAGATEPPWVUPHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methylfuran-2-yl)-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-(5-methylfuran-2-yl)-1,2,4-thiadiazol-5-amine
• Synonyms: 3-(5-methyl-2-furyl)-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD08436225
• PubChem SID: 164324538
• PubChem CID: 35674157

CALCULATED PROPERTIES

• Acid pKa: 14.123836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6550643
• LogD (pH = 7.4): 1.6550727
• Log P: 1.6550728
• Molar Refractivity: 58.2051 cm^3
• Polarizability: 17.351122 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.01

Product Information

• Purity: 95%