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

C13H7BrF2N2S — CID 116737426

IUPAC5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cccc(-n2c(=S)[nH]c3cc(F)c(Br)cc32)c1
InChIInChI=1S/C13H7BrF2N2S/c14-9-5-12-11(6-10(9)16)17-13(19)18(12)8-3-1-2-7(15)4-8/h1-6H,(H,17,19)
InChIKeyBOXMKGUAFAGNBG-UHFFFAOYSA-N
MW341.18 g/mol
LogP4.73
Rot. Bonds1

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

5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione (PubChem CID 116737426) has the molecular formula C13H7BrF2N2S and a molecular weight of 341.18 g/mol. Its IUPAC name is 5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
PubChem CID116737426
Molecular FormulaC13H7BrF2N2S
Molecular Weight341.18 g/mol
Exact Mass339.95
IUPAC Name5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
SMILESFc1cccc(-n2c(=S)[nH]c3cc(F)c(Br)cc32)c1
InChIInChI=1S/C13H7BrF2N2S/c14-9-5-12-11(6-10(9)16)17-13(19)18(12)8-3-1-2-7(15)4-8/h1-6H,(H,17,19)
InChIKeyBOXMKGUAFAGNBG-UHFFFAOYSA-N
XLogP4.73
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 54.73
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-(3-fluorophenyl)-1H-benzimidazole-2-thione?
The IUPAC name of 5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione (CID 116737426) is 5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione is Fc1cccc(-n2c(=S)[nH]c3cc(F)c(Br)cc32)c1.
What is the InChIKey of 5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione?
The InChIKey is BOXMKGUAFAGNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF2N2S/c14-9-5-12-11(6-10(9)16)17-13(19)18(12)8-3-1-2-7(15)4-8/h1-6H,(H,17,19).
What are the key properties of 5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione?
5-bromo-6-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione has a molecular weight of 341.18 g/mol, XLogP of 4.73, 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-(3-fluorophenyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 116737426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).