Basic information
- CAS
851803-11-7- Standard SMILES
CC(=O)N1CCN=C1SCc1cccc(C)c1- InChIKey
CSBFBUJVGKVXGL-UHFFFAOYSA-N- Molecular formula
- C13H16N2OS
- Average molar mass
- 248.35 g/mol
- Monoisotopic mass
- 248.09833431
Names & identifiers
- Preferred name
- 1-[2-[(3-Methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
- IUPAC
- 1-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone
Names & synonyms
851803-11-71-[2-[(3-methylphenyl)methylsulfanyl]-4,5-dihydroimidazol-1-yl]ethanone1-(2-((3-methylbenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)ethanone1-(2-{[(3-methylphenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazol-1-yl)ethan-1-oneMLS001201501F0630-0921CHEMBL1714097DTXSID801328354HMS2958D18AKOS024588967SMR000640881
Database identifiers
- CAS
851803-11-7- PubChem CID
- 5227973
- DTXSID
DTXSID801328354- ChEMBL
CHEMBL1714097
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 58 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 317
Experimental & physicochemical properties
Solubility33.7 [ug/mL] (The mean of the results at pH 7.4)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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