2,3-dihydro-1,3-thiazol-2-imine

• ChemBase ID: 103018
• Molecular Formular: C3H4N2S
• Molecular Mass: 100.14226
• Monoisotopic Mass: 100.00951914
• SMILES: N=c1[nH]ccs1
• Canonical SMILES: N=c1scc[nH]1
• InChI: InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
• InChIKey: RAIPHJJURHTUIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,3-thiazol-2-imine
• IUPAC Traditional name: abadol
• Synonyms: 2-Thiazolamine; 2-AMINOTHIAZOLE

Database IDs

• CAS Number: 96-50-4
• EC Number: 202-511-6
• MDL Number: MFCD00005325
• PubChem SID: 162091207
• PubChem CID: 2155

CALCULATED PROPERTIES

• Acid pKa: 11.695955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8549083
• LogD (pH = 7.4): -0.76897657
• Log P: 0.48977092
• Molar Refractivity: 37.4035 cm^3
• Polarizability: 10.240879 Å^3
• Polar Surface Area: 35.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: ~97%; 97%

DETAILS

MP Biomedicals - 02150369

Purity: ~97%