5-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 16518
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c1(c2sc(nn2)N)c(cccc1)OCC
• Canonical SMILES: CCOc1ccccc1c1nnc(s1)N
• InChI: InChI=1S/C10H11N3OS/c1-2-14-8-6-4-3-5-7(8)9-12-13-10(11)15-9/h3-6H,2H2,1H3,(H2,11,13)
• InChIKey: VAFVCVLKNXTRGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-Ethoxy-phenyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD00455407
• PubChem SID: 160979825
• PubChem CID: 3135844

CALCULATED PROPERTIES

• Acid pKa: 14.671236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8275185
• LogD (pH = 7.4): 1.8275228
• Log P: 1.8275229
• Molar Refractivity: 71.8763 cm^3
• Polarizability: 23.01874 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false