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

C15H16N2S — CID 116890055

IUPAC3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile
SMILESCCCc1ccc(-c2nc(CCC#N)cs2)cc1
InChIInChI=1S/C15H16N2S/c1-2-4-12-6-8-13(9-7-12)15-17-14(11-18-15)5-3-10-16/h6-9,11H,2-5H2,1H3
InChIKeyXJYAGNWEHJFKTK-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.22
Rot. Bonds5

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

3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile (PubChem CID 116890055) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile
PubChem CID116890055
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile
SMILESCCCc1ccc(-c2nc(CCC#N)cs2)cc1
InChIInChI=1S/C15H16N2S/c1-2-4-12-6-8-13(9-7-12)15-17-14(11-18-15)5-3-10-16/h6-9,11H,2-5H2,1H3
InChIKeyXJYAGNWEHJFKTK-UHFFFAOYSA-N
XLogP4.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)-4-propyl-1,3-thiazole
CID 115641441
2-(4-fluorophenyl)-4-propyl-1,3-thiazole
CID 115641443
4-chloro-2-(4-propylphenyl)-1,3-thiazole
CID 83158999
3-(2-thiophen-2-yl-1,3-thiazol-4-yl)propanenitrile
CID 116890038
4-(2-chloroethyl)-2-(4-ethylphenyl)-1,3-thiazole
CID 82087844
4-tert-butyl-2-(4-propylphenyl)-1,3-thiazole
CID 170887766
[4-(4-hexyl-1,3-thiazol-2-yl)phenyl]methanamine
CID 102625963
4-[2-(4-methylphenyl)ethyl]-2-phenyl-1,3-thiazole
CID 155185709
4-[4-(4-propylphenyl)-1,3-thiazol-2-yl]aniline
CID 43667849
2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 82380573
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 106849859
4-propyl-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]aniline
CID 112796910

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile?
The IUPAC name of 3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile (CID 116890055) is 3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile.
What is the SMILES notation for 3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile?
The canonical SMILES for 3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile is CCCc1ccc(-c2nc(CCC#N)cs2)cc1.
What is the InChIKey of 3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile?
The InChIKey is XJYAGNWEHJFKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-2-4-12-6-8-13(9-7-12)15-17-14(11-18-15)5-3-10-16/h6-9,11H,2-5H2,1H3.
What are the key properties of 3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile?
3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile has a molecular weight of 256.37 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-propylphenyl)-1,3-thiazol-4-yl]propanenitrile is sourced from PubChem (CID 116890055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).