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

• ChemBase ID: 806512
• Molecular Formular: C3H5N3S
• Molecular Mass: 115.1569
• Monoisotopic Mass: 115.02041818
• SMILES: n1(c(=S)[nH]cc1)N
• Canonical SMILES: Nn1cc[nH]c1=S
• InChI: InChI=1S/C3H5N3S/c4-6-2-1-5-3(6)7/h1-2H,4H2,(H,5,7)
• InChIKey: FMXYWAWAIGUHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-2,3-dihydro-1H-imidazole-2-thione
• IUPAC Traditional name: 1-amino-3H-imidazole-2-thione
• Synonyms: 1-AMINO-1H-IMIDAZOLE-2(3H)-THIONE

Database IDs

• CAS Number: 117829-35-3

CALCULATED PROPERTIES

• Acid pKa: 10.160924
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 0.21765535
• LogD (pH = 7.4): 0.2247228
• Log P: 0.22551872
• Molar Refractivity: 32.8196 cm^3
• Polarizability: 12.425892 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%