3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione

C17H15N3O2S — CID 719475

IUPAC3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESCCc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)cc1
InChIInChI=1S/C17H15N3O2S/c1-2-12-3-7-14(8-4-12)19-11-16(18-17(19)23)13-5-9-15(10-6-13)20(21)22/h3-11H,2H2,1H3,(H,18,23)
InChIKeyNYIUUBLYXKUNFX-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.67
Rot. Bonds4

About 3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione

3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione (PubChem CID 719475) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
PubChem CID719475
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESCCc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)cc1
InChIInChI=1S/C17H15N3O2S/c1-2-12-3-7-14(8-4-12)19-11-16(18-17(19)23)13-5-9-15(10-6-13)20(21)22/h3-11H,2H2,1H3,(H,18,23)
InChIKeyNYIUUBLYXKUNFX-UHFFFAOYSA-N
XLogP4.67
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Krm-iii
CID 736689
1,5-diphenyl-1H-imidazole-2-thiol
CID 807871
1-[3-(Dimethylamino)propyl]-3-(4-phenylphenyl)thiourea
CID 2486346
N-benzyl-N-isopropyl-N'-(4-methylphenyl)thiourea
CID 2731779
1-(4-Fluorobenzyl)-3-(4-nitrophenyl)thiourea
CID 2897464
1-(3-Methylphenyl)-4-phenyl-2,3-dihydro-1H-imidazole-2-thione
CID 3973861
3-(2-fluorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 4105386
1-(4-methylphenyl)-5-phenyl-1H-imidazole-2-thiol
CID 4961610
1,3-Dihydro-5-(4-methylphenyl)-1-phenyl-2H-imidazole-2-thione
CID 4962103
1-(2-Methyl-5-nitrophenyl)-3-(2-phenylethyl)thiourea
CID 8620218
Indolinyl[(3-nitrophenyl)amino]methane-1-thione
CID 19686640
((4-Nitrophenyl)amino)((2-phenylethyl)amino)methane-1-thione
CID 4303460

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione (CID 719475) is 3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione is CCc1ccc(-n2cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2=S)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The InChIKey is NYIUUBLYXKUNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c1-2-12-3-7-14(8-4-12)19-11-16(18-17(19)23)13-5-9-15(10-6-13)20(21)22/h3-11H,2H2,1H3,(H,18,23).
What are the key properties of 3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione has a molecular weight of 325.39 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 719475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).