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

• ChemBase ID: 283897
• Molecular Formular: C9H9N3S2
• Molecular Mass: 223.31786
• Monoisotopic Mass: 223.0237893
• SMILES: n1c(nsc1N)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1nsc(n1)N
• InChI: InChI=1S/C9H9N3S2/c1-6-2-4-7(5-3-6)13-9-11-8(10)14-12-9/h2-5H,1H3,(H2,10,11,12)
• InChIKey: KOICKUOHRFCPJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19640360
• PubChem SID: 180669428
• PubChem CID: 49757415

CALCULATED PROPERTIES

• Acid pKa: 14.09945
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.569319
• LogD (pH = 7.4): 3.5693254
• Log P: 3.5693254
• Molar Refractivity: 62.9247 cm^3
• Polarizability: 22.802137 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 3.864

Product Information

• Purity: 95%