5-(piperazin-1-yl)-1,2,4-thiadiazol-3-amine

• ChemBase ID: 236401
• Molecular Formular: C6H11N5S
• Molecular Mass: 185.25004
• Monoisotopic Mass: 185.07351638
• SMILES: n1c(snc1N)N1CCNCC1
• Canonical SMILES: Nc1nsc(n1)N1CCNCC1
• InChI: InChI=1S/C6H11N5S/c7-5-9-6(12-10-5)11-3-1-8-2-4-11/h8H,1-4H2,(H2,7,10)
• InChIKey: KUHWHTNUSQJVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazin-1-yl)-1,2,4-thiadiazol-3-amine
• IUPAC Traditional name: 5-(piperazin-1-yl)-1,2,4-thiadiazol-3-amine
• Synonyms: 5-(piperazin-1-yl)-1,2,4-thiadiazol-3-amine

Database IDs

• MDL Number: MFCD22196578
• PubChem SID: 164292311
• PubChem CID: 71755701

CALCULATED PROPERTIES

• Acid pKa: 14.63409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.438702
• LogD (pH = 7.4): -0.8019895
• Log P: 0.43927017
• Molar Refractivity: 50.3834 cm^3
• Polarizability: 17.73388 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195°C
• Hydrophobicity(logP): -0.341

Product Information

• Purity: 95%