5-(benzylamino)-1,3,4-thiadiazole-2-thiol

• ChemBase ID: 230075
• Molecular Formular: C9H9N3S2
• Molecular Mass: 223.31786
• Monoisotopic Mass: 223.0237893
• SMILES: s1c(nnc1S)NCc1ccccc1
• Canonical SMILES: Sc1nnc(s1)NCc1ccccc1
• InChI: InChI=1S/C9H9N3S2/c13-9-12-11-8(14-9)10-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)(H,12,13)
• InChIKey: QWHHWOMUBFYDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14731-27-2
• MDL Number: MFCD03152454
• PubChem SID: 164285985
• PubChem CID: 830422

CALCULATED PROPERTIES

• Acid pKa: 7.2267118
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.399481
• LogD (pH = 7.4): 2.0345936
• Log P: 2.4072504
• Molar Refractivity: 63.152 cm^3
• Polarizability: 22.890085 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.758

Product Information

• Purity: 95%