3-propyl-1,2,4-thiadiazol-5-amine

• ChemBase ID: 268493
• Molecular Formular: C5H9N3S
• Molecular Mass: 143.21006
• Monoisotopic Mass: 143.0517183
• SMILES: n1c(snc1CCC)N
• Canonical SMILES: CCCc1nsc(n1)N
• InChI: InChI=1S/C5H9N3S/c1-2-3-4-7-5(6)9-8-4/h2-3H2,1H3,(H2,6,7,8)
• InChIKey: FFNJNXAQRQAKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-1,2,4-thiadiazol-5-amine
• IUPAC Traditional name: 3-propyl-1,2,4-thiadiazol-5-amine
• Synonyms: 3-propyl-1,2,4-thiadiazol-5-amine

Database IDs

• MDL Number: MFCD12115768
• PubChem SID: 164324403
• PubChem CID: 575489

CALCULATED PROPERTIES

• Acid pKa: 14.431682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6681845
• LogD (pH = 7.4): 1.6688132
• Log P: 1.6688213
• Molar Refractivity: 39.1057 cm^3
• Polarizability: 13.866532 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.584

Product Information

• Purity: 95%