7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione

C13H7Br2ClN2S — CID 107601261

IUPAC7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1-c1c(Br)cccc1Br
InChIInChI=1S/C13H7Br2ClN2S/c14-7-3-1-4-8(15)12(7)18-10-6-2-5-9(16)11(10)17-13(18)19/h1-6H,(H,17,19)
InChIKeyQEAXKUJGLYDADJ-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.87
Rot. Bonds1

About 7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione

7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione (PubChem CID 107601261) has the molecular formula C13H7Br2ClN2S and a molecular weight of 418.54 g/mol. Its IUPAC name is 7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione
PubChem CID107601261
Molecular FormulaC13H7Br2ClN2S
Molecular Weight418.54 g/mol
Exact Mass415.84
IUPAC Name7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2c(Cl)cccc2n1-c1c(Br)cccc1Br
InChIInChI=1S/C13H7Br2ClN2S/c14-7-3-1-4-8(15)12(7)18-10-6-2-5-9(16)11(10)17-13(18)19/h1-6H,(H,17,19)
InChIKeyQEAXKUJGLYDADJ-UHFFFAOYSA-N
XLogP5.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.87
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

7-chloro-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836216
3-(4-bromo-2-fluorophenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836205
3-(5-bromo-4-fluoro-2-methylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 107593025
7-chloro-3-(3,5-difluorophenyl)-1H-benzimidazole-2-thione
CID 104836238
7-chloro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 104836172
3-(4-tert-butylphenyl)-7-chloro-1H-benzimidazole-2-thione
CID 104836184
7-chloro-3-(2,5-dichloro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 104836663
7-chloro-3-(2-methoxyphenyl)-1H-benzimidazole-2-thione
CID 104836177
7-chloro-3-(3-fluoro-5-methylphenyl)-1H-benzimidazole-2-thione
CID 104836550
3-chloro-4-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 107809084
7-chloro-3-(2-ethoxyphenyl)-1H-benzimidazole-2-thione
CID 104836210
4-chloro-2-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)benzonitrile
CID 104836524

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione (CID 107601261) is 7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione is S=c1[nH]c2c(Cl)cccc2n1-c1c(Br)cccc1Br.
What is the InChIKey of 7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione?
The InChIKey is QEAXKUJGLYDADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2ClN2S/c14-7-3-1-4-8(15)12(7)18-10-6-2-5-9(16)11(10)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione?
7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione has a molecular weight of 418.54 g/mol, XLogP of 5.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,6-dibromophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 107601261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).