3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile

C16H21FN2S — CID 144537880

IUPAC3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile
SMILESCCC1CSC(c2ccc(F)c(C#N)c2C)CN1CC
InChIInChI=1S/C16H21FN2S/c1-4-12-10-20-16(9-19(12)5-2)13-6-7-15(17)14(8-18)11(13)3/h6-7,12,16H,4-5,9-10H2,1-3H3
InChIKeyVUQNPZRTHSUHNA-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.89
Rot. Bonds3

About 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile

3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile (PubChem CID 144537880) has the molecular formula C16H21FN2S and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile.

Molecular Properties

Compound Name3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile
PubChem CID144537880
Molecular FormulaC16H21FN2S
Molecular Weight292.42 g/mol
Exact Mass292.14
IUPAC Name3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile
SMILESCCC1CSC(c2ccc(F)c(C#N)c2C)CN1CC
InChIInChI=1S/C16H21FN2S/c1-4-12-10-20-16(9-19(12)5-2)13-6-7-15(17)14(8-18)11(13)3/h6-7,12,16H,4-5,9-10H2,1-3H3
InChIKeyVUQNPZRTHSUHNA-UHFFFAOYSA-N
XLogP3.89
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile?
The IUPAC name of 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile (CID 144537880) is 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile.
What is the SMILES notation for 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile?
The canonical SMILES for 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile is CCC1CSC(c2ccc(F)c(C#N)c2C)CN1CC.
What is the InChIKey of 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile?
The InChIKey is VUQNPZRTHSUHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2S/c1-4-12-10-20-16(9-19(12)5-2)13-6-7-15(17)14(8-18)11(13)3/h6-7,12,16H,4-5,9-10H2,1-3H3.
What are the key properties of 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile?
3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile has a molecular weight of 292.42 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile is sourced from PubChem (CID 144537880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).