3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione

C13H7BrClFN2S — CID 107601291

IUPAC3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione
SMILESFc1cccc(Br)c1-n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C13H7BrClFN2S/c14-8-2-1-3-9(16)12(8)18-11-5-4-7(15)6-10(11)17-13(18)19/h1-6H,(H,17,19)
InChIKeySVOUBFWNYJANFE-UHFFFAOYSA-N
MW357.64 g/mol
LogP5.24
Rot. Bonds1

About 3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione

3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione (PubChem CID 107601291) has the molecular formula C13H7BrClFN2S and a molecular weight of 357.64 g/mol. Its IUPAC name is 3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione
PubChem CID107601291
Molecular FormulaC13H7BrClFN2S
Molecular Weight357.64 g/mol
Exact Mass355.92
IUPAC Name3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione
SMILESFc1cccc(Br)c1-n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C13H7BrClFN2S/c14-8-2-1-3-9(16)12(8)18-11-5-4-7(15)6-10(11)17-13(18)19/h1-6H,(H,17,19)
InChIKeySVOUBFWNYJANFE-UHFFFAOYSA-N
XLogP5.24
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.64
LogP ≤ 55.24
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

6-bromo-3-(2-bromo-6-fluorophenyl)-1H-benzimidazole-2-thione
CID 107601282
6-bromo-3-(2,6-difluorophenyl)-1H-benzimidazole-2-thione
CID 43660637
3-(2-bromo-6-fluorophenyl)-5-methyl-1H-benzimidazole-2-thione
CID 107601278
6-bromo-3-(2,6-difluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66088010
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
3-(2,6-dibromophenyl)-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
CID 107601269
3-(2-bromo-6-chloro-4-fluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613814
3-(2,6-dibromophenyl)-4,5-difluoro-1H-benzimidazole-2-thione
CID 107601231
6-chloro-3-(2-fluoro-4-methylphenyl)-1H-benzimidazole-2-thione
CID 43659486
6-bromo-3-(4-chlorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66086076
6-chloro-3-(4-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 43659444
6-chloro-3-(4-iodophenyl)-1H-benzimidazole-2-thione
CID 43659435

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione (CID 107601291) is 3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione is Fc1cccc(Br)c1-n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione?
The InChIKey is SVOUBFWNYJANFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFN2S/c14-8-2-1-3-9(16)12(8)18-11-5-4-7(15)6-10(11)17-13(18)19/h1-6H,(H,17,19).
What are the key properties of 3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione?
3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione has a molecular weight of 357.64 g/mol, XLogP of 5.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-6-fluorophenyl)-6-chloro-1H-benzimidazole-2-thione is sourced from PubChem (CID 107601291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).