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

• ChemBase ID: 230042
• Molecular Formular: C9H9N3S2
• Molecular Mass: 223.31786
• Monoisotopic Mass: 223.0237893
• SMILES: s1c(nnc1S)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Nc1nnc(s1)S
• InChI: InChI=1S/C9H9N3S2/c1-6-2-4-7(5-3-6)10-8-11-12-9(13)14-8/h2-5H,1H3,(H,10,11)(H,12,13)
• InChIKey: UDHJCFUNVNFOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14731-25-0
• MDL Number: MFCD00020707
• PubChem SID: 164285952
• PubChem CID: 707007

CALCULATED PROPERTIES

• Acid pKa: 7.1905837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.154911
• LogD (pH = 7.4): 2.7706957
• Log P: 3.1633463
• Molar Refractivity: 61.873 cm^3
• Polarizability: 22.816965 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.788

Product Information

• Purity: 95%