5-[2-(4-ethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 312614
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: s1c(nnc1CCOc1ccc(cc1)CC)N
• Canonical SMILES: CCc1ccc(cc1)OCCc1nnc(s1)N
• InChI: InChI=1S/C12H15N3OS/c1-2-9-3-5-10(6-4-9)16-8-7-11-14-15-12(13)17-11/h3-6H,2,7-8H2,1H3,(H2,13,15)
• InChIKey: OOQJQVRHKIAKIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-ethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(4-ethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[2-(4-ethylphenoxy)ethyl]-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 915924-25-3
• MDL Number: MFCD08691978

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4385703
• LogD (pH = 7.4): 2.4385867
• Log P: 2.438587
• Molar Refractivity: 70.3073 cm^3
• Polarizability: 25.865602 Å^3
• Polar Surface Area: 61.03 Å^2