5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione

C17H15BrN2S — CID 4277738

IUPAC5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccc(Br)cc2)cn1CCc1ccccc1
InChIInChI=1S/C17H15BrN2S/c18-15-8-6-14(7-9-15)16-12-20(17(21)19-16)11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,19,21)
InChIKeyRPBHAPZWIFJSLU-UHFFFAOYSA-N
MW359.29 g/mol
LogP5.22
Rot. Bonds4

About 5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione

5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione (PubChem CID 4277738) has the molecular formula C17H15BrN2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione
PubChem CID4277738
Molecular FormulaC17H15BrN2S
Molecular Weight359.29 g/mol
Exact Mass358.01
IUPAC Name5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione
SMILESS=c1[nH]c(-c2ccc(Br)cc2)cn1CCc1ccccc1
InChIInChI=1S/C17H15BrN2S/c18-15-8-6-14(7-9-15)16-12-20(17(21)19-16)11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,19,21)
InChIKeyRPBHAPZWIFJSLU-UHFFFAOYSA-N
XLogP5.22
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 55.22
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 5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione?
The IUPAC name of 5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione (CID 4277738) is 5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione is S=c1[nH]c(-c2ccc(Br)cc2)cn1CCc1ccccc1.
What is the InChIKey of 5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione?
The InChIKey is RPBHAPZWIFJSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2S/c18-15-8-6-14(7-9-15)16-12-20(17(21)19-16)11-10-13-4-2-1-3-5-13/h1-9,12H,10-11H2,(H,19,21).
What are the key properties of 5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione?
5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione has a molecular weight of 359.29 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(2-phenylethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 4277738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).