3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione

C16H21FN2OS — CID 83037301

IUPAC3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCCC1(CC)CC(n2c(=S)[nH]c3cc(F)ccc32)CCO1
InChIInChI=1S/C16H21FN2OS/c1-3-16(4-2)10-12(7-8-20-16)19-14-6-5-11(17)9-13(14)18-15(19)21/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,18,21)
InChIKeyZQLVMYKUUKYSRE-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.75
Rot. Bonds3

About 3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione

3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione (PubChem CID 83037301) has the molecular formula C16H21FN2OS and a molecular weight of 308.42 g/mol. Its IUPAC name is 3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione
PubChem CID83037301
Molecular FormulaC16H21FN2OS
Molecular Weight308.42 g/mol
Exact Mass308.14
IUPAC Name3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione
SMILESCCC1(CC)CC(n2c(=S)[nH]c3cc(F)ccc32)CCO1
InChIInChI=1S/C16H21FN2OS/c1-3-16(4-2)10-12(7-8-20-16)19-14-6-5-11(17)9-13(14)18-15(19)21/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,18,21)
InChIKeyZQLVMYKUUKYSRE-UHFFFAOYSA-N
XLogP4.75
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione (CID 83037301) is 3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione is CCC1(CC)CC(n2c(=S)[nH]c3cc(F)ccc32)CCO1.
What is the InChIKey of 3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione?
The InChIKey is ZQLVMYKUUKYSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2OS/c1-3-16(4-2)10-12(7-8-20-16)19-14-6-5-11(17)9-13(14)18-15(19)21/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H,18,21).
What are the key properties of 3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione?
3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione has a molecular weight of 308.42 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-diethyloxan-4-yl)-6-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 83037301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).