3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile

C14H14N2S — CID 116866782

IUPAC3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
SMILESCc1ccc(-c2csc(CCC#N)n2)cc1C
InChIInChI=1S/C14H14N2S/c1-10-5-6-12(8-11(10)2)13-9-17-14(16-13)4-3-7-15/h5-6,8-9H,3-4H2,1-2H3
InChIKeyIVHBWTKHBVJRHR-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.88
Rot. Bonds3

About 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile

3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile (PubChem CID 116866782) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
PubChem CID116866782
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
SMILESCc1ccc(-c2csc(CCC#N)n2)cc1C
InChIInChI=1S/C14H14N2S/c1-10-5-6-12(8-11(10)2)13-9-17-14(16-13)4-3-7-15/h5-6,8-9H,3-4H2,1-2H3
InChIKeyIVHBWTKHBVJRHR-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866839
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-N-methylpropan-1-amine
CID 116964998
3-[4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]propanenitrile
CID 116866806
4-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethoxy]aniline
CID 82163122
3-[2-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]ethylamino]propanoic acid
CID 82102974
1-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-N-methylpropan-2-amine
CID 82090309
N-[[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 62924128
2-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
CID 116965970
2-[4-(4-ethoxy-3-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 82300635
2-[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]ethanethiol
CID 116965969
3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866801
4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrochloride
CID 2870539

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile (CID 116866782) is 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile is Cc1ccc(-c2csc(CCC#N)n2)cc1C.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile?
The InChIKey is IVHBWTKHBVJRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-10-5-6-12(8-11(10)2)13-9-17-14(16-13)4-3-7-15/h5-6,8-9H,3-4H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile?
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile has a molecular weight of 242.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile is sourced from PubChem (CID 116866782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).