3-[4-(methylsulfanyl)phenyl]-1,2,4-thiadiazol-5-amine

• ChemBase ID: 284268
• Molecular Formular: C9H9N3S2
• Molecular Mass: 223.31786
• Monoisotopic Mass: 223.0237893
• SMILES: n1c(nsc1N)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nsc(n1)N
• InChI: InChI=1S/C9H9N3S2/c1-13-7-4-2-6(3-5-7)8-11-9(10)14-12-8/h2-5H,1H3,(H2,10,11,12)
• InChIKey: VGDLSMKOVNEJIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(methylsulfanyl)phenyl]-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-[4-(methylsulfanyl)phenyl]-1,2,4-thiadiazol-5-amine
• Synonyms: 3-[4-(methylthio)phenyl]-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD08436228
• PubChem SID: 180669799
• PubChem CID: 33780230

CALCULATED PROPERTIES

• Acid pKa: 14.293334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1003838
• LogD (pH = 7.4): 3.1005356
• Log P: 3.1005375
• Molar Refractivity: 73.4234 cm^3
• Polarizability: 23.526728 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.684

Product Information

• Purity: 95%