3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione

C14H8BrFN2O2S — CID 66088783

IUPAC3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H8BrFN2O2S/c15-8-4-10-11(5-9(8)16)18(14(21)17-10)7-1-2-12-13(3-7)20-6-19-12/h1-5H,6H2,(H,17,21)
InChIKeyGQJRJFOSXWTHBB-UHFFFAOYSA-N
MW367.20 g/mol
LogP4.32
Rot. Bonds1

About 3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione

3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 66088783) has the molecular formula C14H8BrFN2O2S and a molecular weight of 367.20 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione
PubChem CID66088783
Molecular FormulaC14H8BrFN2O2S
Molecular Weight367.20 g/mol
Exact Mass365.95
IUPAC Name3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione
SMILESFc1cc2c(cc1Br)[nH]c(=S)n2-c1ccc2c(c1)OCO2
InChIInChI=1S/C14H8BrFN2O2S/c15-8-4-10-11(5-9(8)16)18(14(21)17-10)7-1-2-12-13(3-7)20-6-19-12/h1-5H,6H2,(H,17,21)
InChIKeyGQJRJFOSXWTHBB-UHFFFAOYSA-N
XLogP4.32
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.20
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione (CID 66088783) is 3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione is Fc1cc2c(cc1Br)[nH]c(=S)n2-c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is GQJRJFOSXWTHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O2S/c15-8-4-10-11(5-9(8)16)18(14(21)17-10)7-1-2-12-13(3-7)20-6-19-12/h1-5H,6H2,(H,17,21).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione?
3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 367.20 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-6-bromo-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 66088783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).