3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione

C17H15BrN2S — CID 63548682

IUPAC3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione
SMILESCC(c1ccc(Br)cc1)n1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C17H15BrN2S/c1-12(13-7-9-15(18)10-8-13)20-16(11-19-17(20)21)14-5-3-2-4-6-14/h2-12H,1H3,(H,19,21)
InChIKeyIRMHIBLTSPKZEY-UHFFFAOYSA-N
MW359.29 g/mol
LogP5.58
Rot. Bonds3

About 3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione

3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione (PubChem CID 63548682) has the molecular formula C17H15BrN2S and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione
PubChem CID63548682
Molecular FormulaC17H15BrN2S
Molecular Weight359.29 g/mol
Exact Mass358.01
IUPAC Name3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione
SMILESCC(c1ccc(Br)cc1)n1c(-c2ccccc2)c[nH]c1=S
InChIInChI=1S/C17H15BrN2S/c1-12(13-7-9-15(18)10-8-13)20-16(11-19-17(20)21)14-5-3-2-4-6-14/h2-12H,1H3,(H,19,21)
InChIKeyIRMHIBLTSPKZEY-UHFFFAOYSA-N
XLogP5.58
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)-1-(2-methylpropyl)-1H-imidazole-2-thiol
CID 4961656
4-(4-bromophenyl)-1-(2-phenylethyl)-1,3-dihydro-2H-imidazole-2-thione
CID 4277738
5-(4-bromophenyl)-1-[3-(propan-2-yloxy)propyl]-1H-imidazole-2-thiol
CID 4961590
2H-Imidazol-2-one, 5-(4-bromophenyl)-1,3-dihydro-1-(phenylmethyl)-
CID 2414058
1-[(4-Bromophenyl)methyl]-1,3-dihydro-2H-imidazole-2-thione
CID 44307075
(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione
CID 71658755
4-(4-Bromo-phenyl)-1H-imidazole-2-thiol
CID 1133290
[(4-Bromophenyl)methyl]thiourea
CID 19856914
(8E)-4-(4-bromophenyl)-8-[(4-bromophenyl)methylene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 17297513
(8E)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 54582840
4-(4-bromophenyl)-6-methyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 122188610
1-benzyl-5-phenyl-1,3-dihydro-2H-imidazole-2-thione
CID 18525165

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione?
The IUPAC name of 3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione (CID 63548682) is 3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione is CC(c1ccc(Br)cc1)n1c(-c2ccccc2)c[nH]c1=S.
What is the InChIKey of 3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione?
The InChIKey is IRMHIBLTSPKZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2S/c1-12(13-7-9-15(18)10-8-13)20-16(11-19-17(20)21)14-5-3-2-4-6-14/h2-12H,1H3,(H,19,21).
What are the key properties of 3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione?
3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione has a molecular weight of 359.29 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromophenyl)ethyl]-4-phenyl-1H-imidazole-2-thione is sourced from PubChem (CID 63548682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).