N-propyl-5-(pyridin-3-yl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 30667
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: s1c(nnc1NCCC)c1cnccc1
• Canonical SMILES: CCCNc1nnc(s1)c1cccnc1
• InChI: InChI=1S/C10H12N4S/c1-2-5-12-10-14-13-9(15-10)8-4-3-6-11-7-8/h3-4,6-7H,2,5H2,1H3,(H,12,14)
• InChIKey: FSNBPNRQMRYMOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-propyl-5-(pyridin-3-yl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: N-propyl-5-(pyridin-3-yl)-1,3,4-thiadiazol-2-amine
• Synonyms: Propyl-(5-pyridin-3-yl-[1,3,4]thiadiazol-2-yl)-amine

Database IDs

• MDL Number: MFCD07788863
• PubChem SID: 160993974
• PubChem CID: 6488198

CALCULATED PROPERTIES

• Acid pKa: 14.207859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.582092
• LogD (pH = 7.4): 1.591625
• Log P: 1.5917482
• Molar Refractivity: 73.2736 cm^3
• Polarizability: 23.282244 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false