5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide

C23H21BrN2OS — CID 45046253

IUPAC5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide
SMILESBr.CCOc1ccc(-c2[nH]c(=S)n(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C23H20N2OS.BrH/c1-2-26-20-15-13-17(14-16-20)21-22(18-9-5-3-6-10-18)25(23(27)24-21)19-11-7-4-8-12-19;/h3-16H,2H2,1H3,(H,24,27);1H
InChIKeyQABAQQDGGSBSPH-UHFFFAOYSA-N
MW453.41 g/mol
LogP6.85
Rot. Bonds5

About 5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide

5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide (PubChem CID 45046253) has the molecular formula C23H21BrN2OS and a molecular weight of 453.41 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide
PubChem CID45046253
Molecular FormulaC23H21BrN2OS
Molecular Weight453.41 g/mol
Exact Mass452.06
IUPAC Name5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide
SMILESBr.CCOc1ccc(-c2[nH]c(=S)n(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C23H20N2OS.BrH/c1-2-26-20-15-13-17(14-16-20)21-22(18-9-5-3-6-10-18)25(23(27)24-21)19-11-7-4-8-12-19;/h3-16H,2H2,1H3,(H,24,27);1H
InChIKeyQABAQQDGGSBSPH-UHFFFAOYSA-N
XLogP6.85
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.41
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide?
The IUPAC name of 5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide (CID 45046253) is 5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide.
What is the SMILES notation for 5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide?
The canonical SMILES for 5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide is Br.CCOc1ccc(-c2[nH]c(=S)n(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide?
The InChIKey is QABAQQDGGSBSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2OS.BrH/c1-2-26-20-15-13-17(14-16-20)21-22(18-9-5-3-6-10-18)25(23(27)24-21)19-11-7-4-8-12-19;/h3-16H,2H2,1H3,(H,24,27);1H.
What are the key properties of 5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide?
5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide has a molecular weight of 453.41 g/mol, XLogP of 6.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-3,4-diphenyl-1H-imidazole-2-thione;hydrobromide is sourced from PubChem (CID 45046253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).