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

• ChemBase ID: 16517
• Molecular Formular: C12H15N3O2S
• Molecular Mass: 265.3314
• Monoisotopic Mass: 265.08849774
• SMILES: c1(cc(c(cc1)OC)OC)CCc1sc(nn1)N
• Canonical SMILES: COc1cc(CCc2nnc(s2)N)ccc1OC
• InChI: InChI=1S/C12H15N3O2S/c1-16-9-5-3-8(7-10(9)17-2)4-6-11-14-15-12(13)18-11/h3,5,7H,4,6H2,1-2H3,(H2,13,15)
• InChIKey: IEPOHUODXGSYHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[2-(3,4-Dimethoxy-phenyl)-ethyl]-[1,3,4]-thiadiazol-2-ylamine; 5-(3,4-dimethoxyphenethyl)-1,3,4-thiadiazol-2-amine

Database IDs

• MDL Number: MFCD07391199
• PubChem SID: 160979824
• PubChem CID: 6486677

CALCULATED PROPERTIES

• Acid pKa: 15.061678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6902225
• LogD (pH = 7.4): 1.6902463
• Log P: 1.6902466
• Molar Refractivity: 72.2529 cm^3
• Polarizability: 26.573456 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false