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

• ChemBase ID: 285816
• Molecular Formular: C6H10N4S
• Molecular Mass: 170.2354
• Monoisotopic Mass: 170.06261734
• SMILES: n1c(snc1N)N1CCCC1
• Canonical SMILES: Nc1nsc(n1)N1CCCC1
• InChI: InChI=1S/C6H10N4S/c7-5-8-6(11-9-5)10-3-1-2-4-10/h1-4H2,(H2,7,9)
• InChIKey: XAJOBTVVERAOQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21602638
• PubChem SID: 180671347
• PubChem CID: 66280554

CALCULATED PROPERTIES

• Acid pKa: 14.63679
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.378472
• LogD (pH = 7.4): 1.3809642
• Log P: 1.380996
• Molar Refractivity: 47.169 cm^3
• Polarizability: 16.205551 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.496

Product Information

• Purity: 95%