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

• ChemBase ID: 15174
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1nc(sc1CCOc1cccc(c1C)C)N
• Canonical SMILES: Nc1nnc(s1)CCOc1cccc(c1C)C
• InChI: InChI=1S/C12H15N3OS/c1-8-4-3-5-10(9(8)2)16-7-6-11-14-15-12(13)17-11/h3-5H,6-7H2,1-2H3,(H2,13,15)
• InChIKey: IWMMMLSLFRKQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06010437
• PubChem SID: 160978481
• PubChem CID: 654989

CALCULATED PROPERTIES

• Acid pKa: 14.9078045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.507423
• LogD (pH = 7.4): 2.5074396
• Log P: 2.5074399
• Molar Refractivity: 70.7475 cm^3
• Polarizability: 25.792624 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false