3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
Basic information
- CAS
97814-15-8- Standard SMILES
COc1ccccc1-n1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c1=S- InChIKey
CMTMTLVIGYPLGJ-UHFFFAOYSA-N- Molecular formula
- C16H13N3O3S
- Average molar mass
- 327.4 g/mol
- Monoisotopic mass
- 327.06776246
Names & identifiers
- Preferred name
- 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
- IUPAC
- 3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
Names & synonyms
3-(2-methoxyphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione97814-15-81-(2-methoxyphenyl)-4-(4-nitrophenyl)-1,3-dihydro-2H-imidazole-2-thioneOprea1_319454Oprea1_553549MLS000779992SCHEMBL3355437CHEMBL1410320DTXSID301319851HMS2811L17STL304695AKOS001025988
Show more names
AKOS001601641SMR000420175EU-0034912ST51223503SR-01000400946SR-01000400946-1Z568211851-(2-methoxyphenyl)-4-(4-nitrophenyl)-1h-imidazole-2-thiol
Database identifiers
- CAS
97814-15-8- PubChem CID
- 737540
- DTXSID
DTXSID301319851- ChEMBL
CHEMBL1410320- EC Number
- 122-613-3
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 497
Experimental & physicochemical properties
Solubility0.3 [ug/mL] (The mean of the results at pH 7.4)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Related reactions
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Compound notes
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