2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide

C15H12Br3N2S- — CID 21203591

IUPAC2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide
SMILESCn1c(SCc2ccc(Br)cc2Br)nc2ccccc21.[Br-]
InChIInChI=1S/C15H12Br2N2S.BrH/c1-19-14-5-3-2-4-13(14)18-15(19)20-9-10-6-7-11(16)8-12(10)17;/h2-8H,9H2,1H3;1H/p-1
InChIKeyFDKHFAZECNWKHJ-UHFFFAOYSA-M
MW492.05 g/mol
LogP2.39
Rot. Bonds3

About 2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide

2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide (PubChem CID 21203591) has the molecular formula C15H12Br3N2S- and a molecular weight of 492.05 g/mol. Its IUPAC name is 2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide.

Molecular Properties

Compound Name2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide
PubChem CID21203591
Molecular FormulaC15H12Br3N2S-
Molecular Weight492.05 g/mol
Exact Mass488.83
IUPAC Name2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide
SMILESCn1c(SCc2ccc(Br)cc2Br)nc2ccccc21.[Br-]
InChIInChI=1S/C15H12Br2N2S.BrH/c1-19-14-5-3-2-4-13(14)18-15(19)20-9-10-6-7-11(16)8-12(10)17;/h2-8H,9H2,1H3;1H/p-1
InChIKeyFDKHFAZECNWKHJ-UHFFFAOYSA-M
XLogP2.39
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.05
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dibromophenyl)-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 4320150
3-(3-bromophenyl)-5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 40673791
1-methyl-2-[(4-methylphenyl)methylsulfanyl]benzimidazole
CID 47094789
2-[(2,4-dibromophenyl)methylsulfanyl]-1H-benzimidazole;hydrobromide
CID 45135788
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 136757749
2-(disulfanyl)-1-methylbenzimidazole
CID 123710496
2-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-5-methylsulfanyl-1,3,4-thiadiazole
CID 47772457
5-bromo-1-methyl-2-methylsulfanylbenzimidazole
CID 83679153
5-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-3-propyl-1,2,4-oxadiazole
CID 47146324
2-(1-methylbenzimidazol-2-yl)sulfanylacetaldehyde;2-methylpropane
CID 143284322
N-[4-[(1-methylbenzimidazol-2-yl)sulfanylmethyl]-2-oxochromen-7-yl]acetamide
CID 16500025
1-(4-bromophenyl)-2-(1-methylbenzimidazol-2-yl)ethanamine
CID 79753790

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide?
The IUPAC name of 2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide (CID 21203591) is 2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide.
What is the SMILES notation for 2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide?
The canonical SMILES for 2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide is Cn1c(SCc2ccc(Br)cc2Br)nc2ccccc21.[Br-].
What is the InChIKey of 2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide?
The InChIKey is FDKHFAZECNWKHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H12Br2N2S.BrH/c1-19-14-5-3-2-4-13(14)18-15(19)20-9-10-6-7-11(16)8-12(10)17;/h2-8H,9H2,1H3;1H/p-1.
What are the key properties of 2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide?
2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide has a molecular weight of 492.05 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dibromophenyl)methylsulfanyl]-1-methylbenzimidazole bromide is sourced from PubChem (CID 21203591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).