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

C15H10ClN3O2S — CID 3578754

IUPAC3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C15H10ClN3O2S/c16-11-3-7-12(8-4-11)18-9-14(17-15(18)22)10-1-5-13(6-2-10)19(20)21/h1-9H,(H,17,22)
InChIKeyKDGVBQGKNYKBRI-UHFFFAOYSA-N
MW331.78 g/mol
LogP4.76
Rot. Bonds3

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

3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione (PubChem CID 3578754) has the molecular formula C15H10ClN3O2S and a molecular weight of 331.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
PubChem CID3578754
Molecular FormulaC15H10ClN3O2S
Molecular Weight331.78 g/mol
Exact Mass331.02
IUPAC Name3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)c(=S)[nH]2)cc1
InChIInChI=1S/C15H10ClN3O2S/c16-11-3-7-12(8-4-11)18-9-14(17-15(18)22)10-1-5-13(6-2-10)19(20)21/h1-9H,(H,17,22)
InChIKeyKDGVBQGKNYKBRI-UHFFFAOYSA-N
XLogP4.76
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.76
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-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione (CID 3578754) is 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione is O=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)c(=S)[nH]2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
The InChIKey is KDGVBQGKNYKBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2S/c16-11-3-7-12(8-4-11)18-9-14(17-15(18)22)10-1-5-13(6-2-10)19(20)21/h1-9H,(H,17,22).
What are the key properties of 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione?
3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione has a molecular weight of 331.78 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-nitrophenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 3578754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).