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

• ChemBase ID: 14842
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: c1(OC(c2nnc(s2)N)C)c(c(ccc1)C)C
• Canonical SMILES: Nc1nnc(s1)C(Oc1cccc(c1C)C)C
• InChI: InChI=1S/C12H15N3OS/c1-7-5-4-6-10(8(7)2)16-9(3)11-14-15-12(13)17-11/h4-6,9H,1-3H3,(H2,13,15)
• InChIKey: NPAGTEVEAGUCNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05240301
• PubChem SID: 160978149
• PubChem CID: 3155974

CALCULATED PROPERTIES

• Acid pKa: 14.0834465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8391898
• LogD (pH = 7.4): 2.8391912
• Log P: 2.8391912
• Molar Refractivity: 70.542 cm^3
• Polarizability: 25.87248 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