5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione

C16H14N4O2S — CID 15371011

IUPAC5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-11-15(12-5-3-2-4-6-12)19(16(23)17-11)18-13-7-9-14(10-8-13)20(21)22/h2-10,18H,1H3,(H,17,23)
InChIKeyNFYZERQXOORUAE-UHFFFAOYSA-N
MW326.38 g/mol
LogP4.30
Rot. Bonds4

About 5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione

5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione (PubChem CID 15371011) has the molecular formula C16H14N4O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione
PubChem CID15371011
Molecular FormulaC16H14N4O2S
Molecular Weight326.38 g/mol
Exact Mass326.08
IUPAC Name5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione
SMILESCc1[nH]c(=S)n(Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1
InChIInChI=1S/C16H14N4O2S/c1-11-15(12-5-3-2-4-6-12)19(16(23)17-11)18-13-7-9-14(10-8-13)20(21)22/h2-10,18H,1H3,(H,17,23)
InChIKeyNFYZERQXOORUAE-UHFFFAOYSA-N
XLogP4.30
TPSA75.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione (CID 15371011) is 5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione is Cc1[nH]c(=S)n(Nc2ccc([N+](=O)[O-])cc2)c1-c1ccccc1.
What is the InChIKey of 5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione?
The InChIKey is NFYZERQXOORUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2S/c1-11-15(12-5-3-2-4-6-12)19(16(23)17-11)18-13-7-9-14(10-8-13)20(21)22/h2-10,18H,1H3,(H,17,23).
What are the key properties of 5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione?
5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione has a molecular weight of 326.38 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-nitroanilino)-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 15371011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).