Basic information
- CAS
53514-58-2- Standard SMILES
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=S)N1c1ccccc1- InChIKey
OTKRVOXOPIJRAY-UHFFFAOYSA-N- Molecular formula
- C16H11N3O3S
- Average molar mass
- 325.3 g/mol
- Monoisotopic mass
- 325.05211239
Names & identifiers
- Preferred name
- 4-Imidazolidinone, 5-((4-nitrophenyl)methylene)-3-phenyl-2-thioxo-
- IUPAC
- (5Z)-5-[(4-nitrophenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-one
- English name
- (5E)-2-mercapto-5-(4-nitrobenzylidene)-3-phenyl-3,5-dihydro-4H-imidazol-4-one
- Molecular formula
- C16H11N3O3S
- Molecular weight
- 325.34
Names & synonyms
53514-58-24-IMIDAZOLIDINONE, 5-((4-NITROPHENYL)METHYLENE)-3-PHENYL-2-THIOXO-RefChem:10709745-((4-Nitrophenyl)methylene)-3-phenyl-2-thioxo-4-imidazolidinone(5Z)-5-[(4-nitrophenyl)methylidene]-3-phenyl-2-sulfanylideneimidazolidin-4-oneBRN 0040201(5E)-2-mercapto-5-(4-nitrobenzylidene)-3-phenyl-3,5-dihydro-4H-imidazol-4-one3-Fenylo-5-(4'-nitrobenzylideno)-2-tiohydantoine [Polish]3-Fenylo-5-(4'-nitrobenzylideno)-2-tiohydantoineSMSF0003988CB15676BIM-0012330.P001
Show more names
4-Imidazolidinone, 5-[(4-nitrophenyl)methylene]-3-phenyl-2-thioxo-
SR-01000197324SR-01000197324-15-(4-nitrobenzylidene)-3-phenyl-2-thioxo-4-imidazolidinone
Database identifiers
- CAS
53514-58-2
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 110 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 529
Physicochemical properties
- Melting point
- 236 · 236-237 °C(Solv: acetic acid (64-19-7); ethanol (64-17-5))
- Boiling point
- 469 · 469.0±55.0 °C(Predicted)
- Density
- 1.49 · 1.49±0.1 g/cm3(Predicted)
- pka
- 10.01 · 10.01±0.20(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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