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

C14H9BrF2N2S — CID 116737477

IUPAC5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1ccc(F)cc1-n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C14H9BrF2N2S/c1-7-2-3-8(16)4-12(7)19-13-5-9(15)10(17)6-11(13)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyHKVNIOGIROYHPS-UHFFFAOYSA-N
MW355.21 g/mol
LogP5.04
Rot. Bonds1

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

5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione (PubChem CID 116737477) has the molecular formula C14H9BrF2N2S and a molecular weight of 355.21 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
PubChem CID116737477
Molecular FormulaC14H9BrF2N2S
Molecular Weight355.21 g/mol
Exact Mass353.96
IUPAC Name5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione
SMILESCc1ccc(F)cc1-n1c(=S)[nH]c2cc(F)c(Br)cc21
InChIInChI=1S/C14H9BrF2N2S/c1-7-2-3-8(16)4-12(7)19-13-5-9(15)10(17)6-11(13)18-14(19)20/h2-6H,1H3,(H,18,20)
InChIKeyHKVNIOGIROYHPS-UHFFFAOYSA-N
XLogP5.04
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.21
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione (CID 116737477) is 5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione is Cc1ccc(F)cc1-n1c(=S)[nH]c2cc(F)c(Br)cc21.
What is the InChIKey of 5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione?
The InChIKey is HKVNIOGIROYHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF2N2S/c1-7-2-3-8(16)4-12(7)19-13-5-9(15)10(17)6-11(13)18-14(19)20/h2-6H,1H3,(H,18,20).
What are the key properties of 5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione has a molecular weight of 355.21 g/mol, XLogP of 5.04, 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-(5-fluoro-2-methylphenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).