5-[(3-methoxyphenyl)amino]-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 235974
• Molecular Formular: C9H9N3OS2
• Molecular Mass: 239.31726
• Monoisotopic Mass: 239.01870392
• SMILES: s1c(nnc1S)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Nc1nnc(s1)S
• InChI: InChI=1S/C9H9N3OS2/c1-13-7-4-2-3-6(5-7)10-8-11-12-9(14)15-8/h2-5H,1H3,(H,10,11)(H,12,14)
• InChIKey: ONDKHRAMZDCFFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-methoxyphenyl)amino]-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-[(3-methoxyphenyl)amino]-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-[(3-methoxyphenyl)amino]-1,3,4-thiadiazole-2-thiol

Database IDs

• CAS Number: 68161-58-0
• MDL Number: MFCD00174866
• PubChem SID: 164291884
• PubChem CID: 708541

CALCULATED PROPERTIES

• Acid pKa: 6.9940763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4790704
• LogD (pH = 7.4): 1.982039
• Log P: 2.4922535
• Molar Refractivity: 63.295 cm^3
• Polarizability: 23.598314 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 - 210°C
• Hydrophobicity(logP): 1.632

Product Information

• Purity: 95%