5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione

C15H11N3O2S — CID 3482844

IUPAC5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1cccc(-c2cn(-c3ccccc3)c(=S)[nH]2)c1
InChIInChI=1S/C15H11N3O2S/c19-18(20)13-8-4-5-11(9-13)14-10-17(15(21)16-14)12-6-2-1-3-7-12/h1-10H,(H,16,21)
InChIKeyDZJQPKKLPUCNDW-UHFFFAOYSA-N
MW297.34 g/mol
LogP4.11
Rot. Bonds3

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

5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione (PubChem CID 3482844) has the molecular formula C15H11N3O2S and a molecular weight of 297.34 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione
PubChem CID3482844
Molecular FormulaC15H11N3O2S
Molecular Weight297.34 g/mol
Exact Mass297.06
IUPAC Name5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione
SMILESO=[N+]([O-])c1cccc(-c2cn(-c3ccccc3)c(=S)[nH]2)c1
InChIInChI=1S/C15H11N3O2S/c19-18(20)13-8-4-5-11(9-13)14-10-17(15(21)16-14)12-6-2-1-3-7-12/h1-10H,(H,16,21)
InChIKeyDZJQPKKLPUCNDW-UHFFFAOYSA-N
XLogP4.11
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 54.11
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 5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione?
The IUPAC name of 5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione (CID 3482844) is 5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione is O=[N+]([O-])c1cccc(-c2cn(-c3ccccc3)c(=S)[nH]2)c1.
What is the InChIKey of 5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione?
The InChIKey is DZJQPKKLPUCNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2S/c19-18(20)13-8-4-5-11(9-13)14-10-17(15(21)16-14)12-6-2-1-3-7-12/h1-10H,(H,16,21).
What are the key properties of 5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione?
5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione has a molecular weight of 297.34 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-3-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 3482844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).