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

• ChemBase ID: 311683
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: s1c(nnc1COc1cc(c(cc1)C)C)N
• Canonical SMILES: Nc1nnc(s1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C11H13N3OS/c1-7-3-4-9(5-8(7)2)15-6-10-13-14-11(12)16-10/h3-5H,6H2,1-2H3,(H2,12,14)
• InChIKey: FUGZFUYAEFQGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dimethylphenoxymethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(3,4-dimethylphenoxymethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-amine

Database IDs

• CAS Number: 123216-99-9
• MDL Number: MFCD01346794

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2704253
• LogD (pH = 7.4): 2.270427
• Log P: 2.270427
• Molar Refractivity: 66.0481 cm^3
• Polarizability: 24.036263 Å^3
• Polar Surface Area: 61.03 Å^2