3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile

C12H14N2S — CID 66228886

IUPAC3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile
SMILESCCC1CSC(c2cccc(C#N)c2)N1
InChIInChI=1S/C12H14N2S/c1-2-11-8-15-12(14-11)10-5-3-4-9(6-10)7-13/h3-6,11-12,14H,2,8H2,1H3
InChIKeyBHLHOFCWCWXFNP-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.67
Rot. Bonds2

About 3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile

3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile (PubChem CID 66228886) has the molecular formula C12H14N2S and a molecular weight of 218.32 g/mol. Its IUPAC name is 3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile
PubChem CID66228886
Molecular FormulaC12H14N2S
Molecular Weight218.32 g/mol
Exact Mass218.09
IUPAC Name3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile
SMILESCCC1CSC(c2cccc(C#N)c2)N1
InChIInChI=1S/C12H14N2S/c1-2-11-8-15-12(14-11)10-5-3-4-9(6-10)7-13/h3-6,11-12,14H,2,8H2,1H3
InChIKeyBHLHOFCWCWXFNP-UHFFFAOYSA-N
XLogP2.67
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile?
The IUPAC name of 3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile (CID 66228886) is 3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile.
What is the SMILES notation for 3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile?
The canonical SMILES for 3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile is CCC1CSC(c2cccc(C#N)c2)N1.
What is the InChIKey of 3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile?
The InChIKey is BHLHOFCWCWXFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S/c1-2-11-8-15-12(14-11)10-5-3-4-9(6-10)7-13/h3-6,11-12,14H,2,8H2,1H3.
What are the key properties of 3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile?
3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile has a molecular weight of 218.32 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-1,3-thiazolidin-2-yl)benzonitrile is sourced from PubChem (CID 66228886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).