5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione

C13H6BrF2IN2S — CID 116737804

IUPAC5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione
SMILESFc1ccc(-n2c(=S)[nH]c3cc(F)c(Br)cc32)c(I)c1
InChIInChI=1S/C13H6BrF2IN2S/c14-7-4-12-10(5-8(7)16)18-13(20)19(12)11-2-1-6(15)3-9(11)17/h1-5H,(H,18,20)
InChIKeyOGNMEDIYOCZCHF-UHFFFAOYSA-N
MW467.08 g/mol
LogP5.33
Rot. Bonds1

About 5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione

5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione (PubChem CID 116737804) has the molecular formula C13H6BrF2IN2S and a molecular weight of 467.08 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione
PubChem CID116737804
Molecular FormulaC13H6BrF2IN2S
Molecular Weight467.08 g/mol
Exact Mass465.84
IUPAC Name5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione
SMILESFc1ccc(-n2c(=S)[nH]c3cc(F)c(Br)cc32)c(I)c1
InChIInChI=1S/C13H6BrF2IN2S/c14-7-4-12-10(5-8(7)16)18-13(20)19(12)11-2-1-6(15)3-9(11)17/h1-5H,(H,18,20)
InChIKeyOGNMEDIYOCZCHF-UHFFFAOYSA-N
XLogP5.33
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.08
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
CID 116737477
5-bromo-6-fluoro-3-(2-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737461
5-bromo-3-(2-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737482
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 107613775
6-bromo-3-(2-chloro-5-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 107529212
5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 116737426
3-(2-bromophenyl)-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66099949
5-bromo-3-(2-bromo-3-chlorophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 103480565
5-bromo-3-(3-bromophenyl)-6-fluoro-1H-benzimidazole-2-thione
CID 116737423
3-(4-bromo-2,5-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 107613783
3-(2-bromo-4-methylphenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592038
6-bromo-3-(3-chloro-2-fluorophenyl)-5-fluoro-1H-benzimidazole-2-thione
CID 66087047

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione (CID 116737804) is 5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione is Fc1ccc(-n2c(=S)[nH]c3cc(F)c(Br)cc32)c(I)c1.
What is the InChIKey of 5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione?
The InChIKey is OGNMEDIYOCZCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF2IN2S/c14-7-4-12-10(5-8(7)16)18-13(20)19(12)11-2-1-6(15)3-9(11)17/h1-5H,(H,18,20).
What are the key properties of 5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione has a molecular weight of 467.08 g/mol, XLogP of 5.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-fluoro-3-(4-fluoro-2-iodophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).