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

C9H7N3O3S — CID 24784225

IUPAC3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1cccc(-c2c[nH]c(=S)n2O)c1
InChIInChI=1S/C9H7N3O3S/c13-11-8(5-10-9(11)16)6-2-1-3-7(4-6)12(14)15/h1-5,13H,(H,10,16)
InChIKeySKIZELHKWCXWMT-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.36
Rot. Bonds2

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

3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione (PubChem CID 24784225) has the molecular formula C9H7N3O3S and a molecular weight of 237.24 g/mol. Its IUPAC name is 3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione
PubChem CID24784225
Molecular FormulaC9H7N3O3S
Molecular Weight237.24 g/mol
Exact Mass237.02
IUPAC Name3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1cccc(-c2c[nH]c(=S)n2O)c1
InChIInChI=1S/C9H7N3O3S/c13-11-8(5-10-9(11)16)6-2-1-3-7(4-6)12(14)15/h1-5,13H,(H,10,16)
InChIKeySKIZELHKWCXWMT-UHFFFAOYSA-N
XLogP2.36
TPSA84.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'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

1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
formic acid;1-nitro-3-phenylbenzene
CID 158057338
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-tert-butyl-1-methyl-5-(3-nitrophenyl)pyrazole
CID 154682928
3-(3-nitrophenyl)-1H-pyrazine-2-thione
CID 106515750
3-(3-nitrophenyl)-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 59349704
3-methyl-2-methylidene-5-(3-nitrophenyl)-1H-benzimidazole
CID 10220993
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
1-fluoro-3-nitrobenzene;formic acid
CID 162160799
2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride
CID 44669927
3-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazole
CID 2179703
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione (CID 24784225) is 3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione is O=[N+]([O-])c1cccc(-c2c[nH]c(=S)n2O)c1.
What is the InChIKey of 3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione?
The InChIKey is SKIZELHKWCXWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3S/c13-11-8(5-10-9(11)16)6-2-1-3-7(4-6)12(14)15/h1-5,13H,(H,10,16).
What are the key properties of 3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione?
3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione has a molecular weight of 237.24 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-nitrophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 24784225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).