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

• ChemBase ID: 799880
• Molecular Formular: C5H9N3OS
• Molecular Mass: 159.20946
• Monoisotopic Mass: 159.04663292
• SMILES: o1c(=S)[nH]nc1CN(C)C
• Canonical SMILES: CN(Cc1n[nH]c(=S)o1)C
• InChI: InChI=1S/C5H9N3OS/c1-8(2)3-4-6-7-5(10)9-4/h3H2,1-2H3,(H,7,10)
• InChIKey: QPBTXSMHGRULPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33083-43-1

CALCULATED PROPERTIES

• Acid pKa: 6.3325567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1312461
• LogD (pH = 7.4): -0.3125739
• Log P: -0.33711883
• Molar Refractivity: 42.6357 cm^3
• Polarizability: 16.756004 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%