3,4,5-triphenyl-1H-imidazole-2-thione

C21H16N2S — CID 807387

IUPAC3,4,5-triphenyl-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H16N2S/c24-21-22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23(21)18-14-8-3-9-15-18/h1-15H,(H,22,24)
InChIKeyRBUNNVGISZJUIO-UHFFFAOYSA-N
MW328.44 g/mol
LogP5.87
Rot. Bonds3

About 3,4,5-triphenyl-1H-imidazole-2-thione

3,4,5-triphenyl-1H-imidazole-2-thione (PubChem CID 807387) has the molecular formula C21H16N2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3,4,5-triphenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3,4,5-triphenyl-1H-imidazole-2-thione
PubChem CID807387
Molecular FormulaC21H16N2S
Molecular Weight328.44 g/mol
Exact Mass328.10
IUPAC Name3,4,5-triphenyl-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1
InChIInChI=1S/C21H16N2S/c24-21-22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23(21)18-14-8-3-9-15-18/h1-15H,(H,22,24)
InChIKeyRBUNNVGISZJUIO-UHFFFAOYSA-N
XLogP5.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-triphenyl-1H-imidazole-2-thione?
The IUPAC name of 3,4,5-triphenyl-1H-imidazole-2-thione (CID 807387) is 3,4,5-triphenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3,4,5-triphenyl-1H-imidazole-2-thione?
The canonical SMILES for 3,4,5-triphenyl-1H-imidazole-2-thione is S=c1[nH]c(-c2ccccc2)c(-c2ccccc2)n1-c1ccccc1.
What is the InChIKey of 3,4,5-triphenyl-1H-imidazole-2-thione?
The InChIKey is RBUNNVGISZJUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2S/c24-21-22-19(16-10-4-1-5-11-16)20(17-12-6-2-7-13-17)23(21)18-14-8-3-9-15-18/h1-15H,(H,22,24).
What are the key properties of 3,4,5-triphenyl-1H-imidazole-2-thione?
3,4,5-triphenyl-1H-imidazole-2-thione has a molecular weight of 328.44 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triphenyl-1H-imidazole-2-thione is sourced from PubChem (CID 807387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).