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

• ChemBase ID: 30144
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: s1c(nnc1CCc1c(OC)cccc1)N
• Canonical SMILES: COc1ccccc1CCc1nnc(s1)N
• InChI: InChI=1S/C11H13N3OS/c1-15-9-5-3-2-4-8(9)6-7-10-13-14-11(12)16-10/h2-5H,6-7H2,1H3,(H2,12,14)
• InChIKey: JQSSGPFBXKIZDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02656594
• PubChem SID: 160993451
• PubChem CID: 6486679

CALCULATED PROPERTIES

• Acid pKa: 15.057257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.847894
• LogD (pH = 7.4): 1.8479176
• Log P: 1.8479179
• Molar Refractivity: 65.7897 cm^3
• Polarizability: 24.031225 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