2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile

C14H14N2S — CID 116967451

IUPAC2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile
SMILESCCC(C#N)c1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C14H14N2S/c1-3-11(8-15)14-16-13(9-17-14)12-6-4-10(2)5-7-12/h4-7,9,11H,3H2,1-2H3
InChIKeyFYOLIFWZKNXDGL-UHFFFAOYSA-N
MW242.35 g/mol
LogP4.14
Rot. Bonds3

About 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile

2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile (PubChem CID 116967451) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile
PubChem CID116967451
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile
SMILESCCC(C#N)c1nc(-c2ccc(C)cc2)cs1
InChIInChI=1S/C14H14N2S/c1-3-11(8-15)14-16-13(9-17-14)12-6-4-10(2)5-7-12/h4-7,9,11H,3H2,1-2H3
InChIKeyFYOLIFWZKNXDGL-UHFFFAOYSA-N
XLogP4.14
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,5-dimethylphenoxy)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxobutanenitrile
CID 23991288
3-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanoic acid
CID 82121712
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanenitrile
CID 177341578
(2S)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070615
(2R)-2-cyano-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-N-phenylacetamide
CID 97070616
(E)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]hex-3-enenitrile
CID 142841743
[4-(4-methylphenyl)-1,3-thiazol-2-yl]cyanamide
CID 16653105
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)-3-oxopropanenitrile
CID 23800147
4-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]benzonitrile
CID 63379357
3-(3-chlorophenyl)-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxopropanenitrile
CID 23905834
2-(2-chloro-5-methylpyrimidin-4-yl)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetonitrile
CID 90994722
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]propan-2-amine
CID 61336472

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile?
The IUPAC name of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile (CID 116967451) is 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile.
What is the SMILES notation for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile?
The canonical SMILES for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile is CCC(C#N)c1nc(-c2ccc(C)cc2)cs1.
What is the InChIKey of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile?
The InChIKey is FYOLIFWZKNXDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-3-11(8-15)14-16-13(9-17-14)12-6-4-10(2)5-7-12/h4-7,9,11H,3H2,1-2H3.
What are the key properties of 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile?
2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile has a molecular weight of 242.35 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]butanenitrile is sourced from PubChem (CID 116967451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).