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

C9H7N3O2S — CID 2760201

IUPAC3-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C9H7N3O2S/c13-12(14)8-3-1-7(2-4-8)11-6-5-10-9(11)15/h1-6H,(H,10,15)
InChIKeyNAHKZPQOMYCQIE-UHFFFAOYSA-N
MW221.24 g/mol
LogP2.44
Rot. Bonds2

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

3-(4-nitrophenyl)-1H-imidazole-2-thione (PubChem CID 2760201) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-nitrophenyl)-1H-imidazole-2-thione
PubChem CID2760201
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name3-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1ccc(-n2cc[nH]c2=S)cc1
InChIInChI=1S/C9H7N3O2S/c13-12(14)8-3-1-7(2-4-8)11-6-5-10-9(11)15/h1-6H,(H,10,15)
InChIKeyNAHKZPQOMYCQIE-UHFFFAOYSA-N
XLogP2.44
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 52.44
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

3-(4-methylphenyl)-1H-imidazole-2-thione;zinc
CID 174450728
3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
CID 4737321
1-(4-nitrophenyl)-2H-tetrazole-5-thione
CID 141382475
[1-(4-nitrophenyl)pyrrol-2-yl]methanol
CID 894394
5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4106049
1-(4-nitrophenyl)-4-oxopyridine-2-carboxylic acid
CID 3828758
1-(4-chlorophenyl)-5-nitroindole
CID 102404578
1-(4-nitrophenyl)pyrimidin-2-one
CID 59260079
3-[4-(1,2-dihydroxy-3-sulfanylpropyl)phenyl]-1H-imidazole-2-thione
CID 170820691
3-(3-fluorophenyl)-1H-imidazole-2-thione
CID 2737474
3-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole-2-thione
CID 23629013
CID 59711141
CID 59711141

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-nitrophenyl)-1H-imidazole-2-thione (CID 2760201) is 3-(4-nitrophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-nitrophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-nitrophenyl)-1H-imidazole-2-thione is O=[N+]([O-])c1ccc(-n2cc[nH]c2=S)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-1H-imidazole-2-thione?
The InChIKey is NAHKZPQOMYCQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c13-12(14)8-3-1-7(2-4-8)11-6-5-10-9(11)15/h1-6H,(H,10,15).
What are the key properties of 3-(4-nitrophenyl)-1H-imidazole-2-thione?
3-(4-nitrophenyl)-1H-imidazole-2-thione has a molecular weight of 221.24 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 2760201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).