6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione

C11H8FN3OS — CID 81177160

IUPAC6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2Cc1ccon1
InChIInChI=1S/C11H8FN3OS/c12-7-1-2-10-9(5-7)13-11(17)15(10)6-8-3-4-16-14-8/h1-5H,6H2,(H,13,17)
InChIKeyDGTVETRHZABKGR-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.87
Rot. Bonds2

About 6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione

6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione (PubChem CID 81177160) has the molecular formula C11H8FN3OS and a molecular weight of 249.27 g/mol. Its IUPAC name is 6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
PubChem CID81177160
Molecular FormulaC11H8FN3OS
Molecular Weight249.27 g/mol
Exact Mass249.04
IUPAC Name6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione
SMILESFc1ccc2c(c1)[nH]c(=S)n2Cc1ccon1
InChIInChI=1S/C11H8FN3OS/c12-7-1-2-10-9(5-7)13-11(17)15(10)6-8-3-4-16-14-8/h1-5H,6H2,(H,13,17)
InChIKeyDGTVETRHZABKGR-UHFFFAOYSA-N
XLogP2.87
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.87
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 6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione (CID 81177160) is 6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione is Fc1ccc2c(c1)[nH]c(=S)n2Cc1ccon1.
What is the InChIKey of 6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
The InChIKey is DGTVETRHZABKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3OS/c12-7-1-2-10-9(5-7)13-11(17)15(10)6-8-3-4-16-14-8/h1-5H,6H2,(H,13,17).
What are the key properties of 6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione?
6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione has a molecular weight of 249.27 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-(1,2-oxazol-3-ylmethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 81177160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).