2,3-dihydro-1H-imidazole-2-thione

• ChemBase ID: 280068
• Molecular Formular: C3H4N2S
• Molecular Mass: 100.14226
• Monoisotopic Mass: 100.00951914
• SMILES: c1(=S)[nH]cc[nH]1
• Canonical SMILES: S=c1[nH]cc[nH]1
• InChI: InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
• InChIKey: OXFSTTJBVAAALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1,3-dihydroimidazole-2-thione
• Synonyms: 2,3-dihydro-1H-imidazole-2-thione

Database IDs

• MDL Number: MFCD00005188
• PubChem SID: 180665599
• PubChem CID: 1201386

CALCULATED PROPERTIES

• Acid pKa: 10.1551285
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 0.52198553
• LogD (pH = 7.4): 0.52128917
• Log P: 0.5219944
• Molar Refractivity: 28.3355 cm^3
• Polarizability: 10.997011 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228 - 230°C
• Hydrophobicity(logP): 0.094

Product Information

• Purity: 95%