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

• ChemBase ID: 248260
• Molecular Formular: C5H7N3S2
• Molecular Mass: 173.25918
• Monoisotopic Mass: 173.00813924
• SMILES: s1c(nnc1S)NC1CC1
• Canonical SMILES: Sc1nnc(s1)NC1CC1
• InChI: InChI=1S/C5H7N3S2/c9-5-8-7-4(10-5)6-3-1-2-3/h3H,1-2H2,(H,6,7)(H,8,9)
• InChIKey: RBPGSAZBLLEDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(cyclopropylamino)-1,3,4-thiadiazole-2-thiol
• IUPAC Traditional name: 5-(cyclopropylamino)-1,3,4-thiadiazole-2-thiol
• Synonyms: 5-(cyclopropylamino)-1,3,4-thiadiazole-2-thiol

Database IDs

• MDL Number: MFCD06655524
• PubChem SID: 164304170
• PubChem CID: 4962084

CALCULATED PROPERTIES

• Acid pKa: 6.924759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1329198
• LogD (pH = 7.4): 0.5937741
• Log P: 1.1483418
• Molar Refractivity: 45.7506 cm^3
• Polarizability: 16.314566 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172°C
• Hydrophobicity(logP): 1.292

Product Information

• Purity: 95%