3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione

C10H9N3O2S — CID 10059965

IUPAC3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1ccc(Cn2cc[nH]c2=S)cc1
InChIInChI=1S/C10H9N3O2S/c14-13(15)9-3-1-8(2-4-9)7-12-6-5-11-10(12)16/h1-6H,7H2,(H,11,16)
InChIKeyILYOLSHEQDWRAP-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.50
Rot. Bonds3

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

3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione (PubChem CID 10059965) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione
PubChem CID10059965
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1ccc(Cn2cc[nH]c2=S)cc1
InChIInChI=1S/C10H9N3O2S/c14-13(15)9-3-1-8(2-4-9)7-12-6-5-11-10(12)16/h1-6H,7H2,(H,11,16)
InChIKeyILYOLSHEQDWRAP-UHFFFAOYSA-N
XLogP2.50
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione (CID 10059965) is 3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione is O=[N+]([O-])c1ccc(Cn2cc[nH]c2=S)cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione?
The InChIKey is ILYOLSHEQDWRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c14-13(15)9-3-1-8(2-4-9)7-12-6-5-11-10(12)16/h1-6H,7H2,(H,11,16).
What are the key properties of 3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione?
3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione has a molecular weight of 235.27 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrophenyl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 10059965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).