6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole

C13H9Br2ClN2S — CID 65346716

IUPAC6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole
SMILESClCc1nc2ccc(Br)cc2n1Cc1cc(Br)cs1
InChIInChI=1S/C13H9Br2ClN2S/c14-8-1-2-11-12(4-8)18(13(5-16)17-11)6-10-3-9(15)7-19-10/h1-4,7H,5-6H2
InChIKeySLHHDFDMIKWGMW-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.41
Rot. Bonds3

About 6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole

6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole (PubChem CID 65346716) has the molecular formula C13H9Br2ClN2S and a molecular weight of 420.56 g/mol. Its IUPAC name is 6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole.

Molecular Properties

Compound Name6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole
PubChem CID65346716
Molecular FormulaC13H9Br2ClN2S
Molecular Weight420.56 g/mol
Exact Mass417.85
IUPAC Name6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole
SMILESClCc1nc2ccc(Br)cc2n1Cc1cc(Br)cs1
InChIInChI=1S/C13H9Br2ClN2S/c14-8-1-2-11-12(4-8)18(13(5-16)17-11)6-10-3-9(15)7-19-10/h1-4,7H,5-6H2
InChIKeySLHHDFDMIKWGMW-UHFFFAOYSA-N
XLogP5.41
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(1-chloroethyl)benzimidazole
CID 65346717
2-[[6-bromo-2-(chloromethyl)benzimidazol-1-yl]methyl]-4-methyl-1,3-thiazole
CID 65346277
6-bromo-2-(chloromethyl)-1-[(5-methylfuran-2-yl)methyl]benzimidazole
CID 65346287
1-[(4-bromothiophen-2-yl)methyl]-2-ethylbenzimidazole
CID 63106530
1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)-4,6-difluorobenzimidazole
CID 115509558
6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
6-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methyl]benzimidazole
CID 65344878
2-[2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]ethyl]-4-methyl-1,3-thiazole
CID 65346474
5-bromo-2-(chloromethyl)-1-(2,3-dimethylbutyl)benzimidazole
CID 64597396
6-bromo-2-(chloromethyl)-1-[(1,5-dimethylpyrazol-4-yl)methyl]benzimidazole
CID 106036776
6-bromo-2-(chloromethyl)-1-[(3-methyl-2-pyridinyl)methyl]benzimidazole
CID 65346157
6-bromo-2-(chloromethyl)-1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]benzimidazole
CID 106303117

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole?
The IUPAC name of 6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole (CID 65346716) is 6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole.
What is the SMILES notation for 6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole?
The canonical SMILES for 6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole is ClCc1nc2ccc(Br)cc2n1Cc1cc(Br)cs1.
What is the InChIKey of 6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole?
The InChIKey is SLHHDFDMIKWGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2S/c14-8-1-2-11-12(4-8)18(13(5-16)17-11)6-10-3-9(15)7-19-10/h1-4,7H,5-6H2.
What are the key properties of 6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole?
6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole has a molecular weight of 420.56 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-bromothiophen-2-yl)methyl]-2-(chloromethyl)benzimidazole is sourced from PubChem (CID 65346716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).