(2-Benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone
Basic information
- CAS
851864-12-5- Standard SMILES
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN=C1SCc1ccccc1- InChIKey
SSPUTHPBDOONBQ-UHFFFAOYSA-N- Molecular formula
- C17H15N3O3S
- Average molar mass
- 341.4 g/mol
- Monoisotopic mass
- 341.08341252
Names & identifiers
- Preferred name
- (2-Benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone
- IUPAC
- (2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone
Names & synonyms
851864-12-5(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-(4-nitrophenyl)methanone2-(benzylsulfanyl)-1-(4-nitrobenzoyl)-4,5-dihydro-1H-imidazole(2-(benzylthio)-4,5-dihydro-1H-imidazol-1-yl)(4-nitrophenyl)methanoneMLS000683106CHEMBL1400201DTXSID501328450HMS2709F17AKOS024588508SMR000323189EU-0059706SR-01000127426
Show more names
SR-01000127426-1F0630-0234[2-(Benzylsulfanyl)-4,5-dihydro-1H-imidazol-1-yl](4-nitrophenyl)methanone
Database identifiers
- CAS
851864-12-5- PubChem CID
- 5010503
- DTXSID
DTXSID501328450- ChEMBL
CHEMBL1400201
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 492
Experimental & physicochemical properties
Solubility17.4 [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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