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

• ChemBase ID: 285978
• Molecular Formular: C9H9N3OS2
• Molecular Mass: 239.31726
• Monoisotopic Mass: 239.01870392
• SMILES: n1c(nsc1N)Sc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Sc1nsc(n1)N
• InChI: InChI=1S/C9H9N3OS2/c1-13-6-2-4-7(5-3-6)14-9-11-8(10)15-12-9/h2-5H,1H3,(H2,10,11,12)
• InChIKey: WNFFFONJICITAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19640367
• PubChem SID: 180671509
• PubChem CID: 60173920

CALCULATED PROPERTIES

• Acid pKa: 14.0995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8982263
• LogD (pH = 7.4): 2.8982327
• Log P: 2.898233
• Molar Refractivity: 64.3467 cm^3
• Polarizability: 23.582256 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%