4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole

C15H11Br2N3O2S — CID 11259623

IUPAC4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(CCSc2nc3c(Br)cc(Br)cc3[nH]2)cc1
InChIInChI=1S/C15H11Br2N3O2S/c16-10-7-12(17)14-13(8-10)18-15(19-14)23-6-5-9-1-3-11(4-2-9)20(21)22/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeyZSQLSNLOAAFMBJ-UHFFFAOYSA-N
MW457.15 g/mol
LogP5.33
Rot. Bonds5

About 4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole

4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole (PubChem CID 11259623) has the molecular formula C15H11Br2N3O2S and a molecular weight of 457.15 g/mol. Its IUPAC name is 4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole.

Molecular Properties

Compound Name4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole
PubChem CID11259623
Molecular FormulaC15H11Br2N3O2S
Molecular Weight457.15 g/mol
Exact Mass454.89
IUPAC Name4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1ccc(CCSc2nc3c(Br)cc(Br)cc3[nH]2)cc1
InChIInChI=1S/C15H11Br2N3O2S/c16-10-7-12(17)14-13(8-10)18-15(19-14)23-6-5-9-1-3-11(4-2-9)20(21)22/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeyZSQLSNLOAAFMBJ-UHFFFAOYSA-N
XLogP5.33
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.15
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[(4-nitrophenyl)methylsulfanyl]-1H-imidazo[4,5-b]pyridine
CID 1422924
4-bromo-2-(fluoromethyl)-6-nitro-1H-benzimidazole
CID 86687829
1-nitro-4-[6-[6-(4-nitrophenyl)hexylsulfanyl]hexyl]benzene
CID 141240349
N-(3,5-dibromo-2-pyridinyl)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 134124329
[5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630527
4,5-dibromo-2-[2-(4-nitrophenyl)ethyl]pyridazin-3-one
CID 114386384
1-[2-(4-bromophenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 67513412
3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 114692531
S-(1H-benzo[f]benzimidazol-2-yl) 2-(4-nitrophenyl)ethanethioate
CID 126394921
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
N-(2-bromo-4-nitrophenyl)-2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 55531798
4-[(2-bromophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135871352

Frequently Asked Questions

What is the IUPAC name of 4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole?
The IUPAC name of 4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole (CID 11259623) is 4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole.
What is the SMILES notation for 4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole?
The canonical SMILES for 4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole is O=[N+]([O-])c1ccc(CCSc2nc3c(Br)cc(Br)cc3[nH]2)cc1.
What is the InChIKey of 4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole?
The InChIKey is ZSQLSNLOAAFMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Br2N3O2S/c16-10-7-12(17)14-13(8-10)18-15(19-14)23-6-5-9-1-3-11(4-2-9)20(21)22/h1-4,7-8H,5-6H2,(H,18,19).
What are the key properties of 4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole?
4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole has a molecular weight of 457.15 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dibromo-2-[2-(4-nitrophenyl)ethylsulfanyl]-1H-benzimidazole is sourced from PubChem (CID 11259623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).