4,5-dihydro-1H-imidazole-2-thiol

• ChemBase ID: 798414
• Molecular Formular: C3H6N2S
• Molecular Mass: 102.15814
• Monoisotopic Mass: 102.0251692
• SMILES: N1C(=NCC1)S
• Canonical SMILES: SC1=NCCN1
• InChI: InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)
• InChIKey: PDQAZBWRQCGBEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydro-1H-imidazole-2-thiol
• IUPAC Traditional name: ethylene thiourea
• Synonyms: imidazoline-2-thiol

Database IDs

• CAS Number: 96-45-7

CALCULATED PROPERTIES

• Acid pKa: 1.4910856
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9977285
• LogD (pH = 7.4): 0.9977704
• Log P: 0.99777067
• Molar Refractivity: 27.6157 cm^3
• Polarizability: 10.48233 Å^3
• Polar Surface Area: 24.39 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%