5-[(methylamino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione hydrochloride

• ChemBase ID: 799870
• Molecular Formular: C4H8ClN3OS
• Molecular Mass: 181.64382
• Monoisotopic Mass: 181.00766057
• SMILES: Cl.o1c(=S)[nH]nc1CNC
• Canonical SMILES: CNCc1n[nH]c(=S)o1.Cl
• InChI: InChI=1S/C4H7N3OS.ClH/c1-5-2-3-6-7-4(9)8-3;/h5H,2H2,1H3,(H,7,9);1H
• InChIKey: OKGXTDDVVSGCFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylamino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione hydrochloride
• IUPAC Traditional name: 5-[(methylamino)methyl]-3H-1,3,4-oxadiazole-2-thione hydrochloride
• Synonyms: 5-((methylamino)methyl)-1,3,4-oxadiazole-2(3H)-thione hydrochloride

Database IDs

• CAS Number: 1046079-57-5

CALCULATED PROPERTIES

• Acid pKa: 5.9139466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2618024
• LogD (pH = 7.4): -0.7291012
• Log P: -0.74575067
• Molar Refractivity: 37.341 cm^3
• Polarizability: 14.919106 Å^3
• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%