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

C15H16N2S — CID 116866839

IUPAC3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
SMILESCc1ccc(-c2csc(CCC#N)n2)c(C)c1C
InChIInChI=1S/C15H16N2S/c1-10-6-7-13(12(3)11(10)2)14-9-18-15(17-14)5-4-8-16/h6-7,9H,4-5H2,1-3H3
InChIKeyADDVVNZIMTYNEG-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.19
Rot. Bonds3

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

3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile (PubChem CID 116866839) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
PubChem CID116866839
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
SMILESCc1ccc(-c2csc(CCC#N)n2)c(C)c1C
InChIInChI=1S/C15H16N2S/c1-10-6-7-13(12(3)11(10)2)14-9-18-15(17-14)5-4-8-16/h6-7,9H,4-5H2,1-3H3
InChIKeyADDVVNZIMTYNEG-UHFFFAOYSA-N
XLogP4.19
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloroethyl)-4-(2,3,4-trimethylphenyl)-1,3-thiazole
CID 116965567
3-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866782
2-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]acetaldehyde
CID 116968887
2-[4-(4-methoxy-2,3-dimethylphenyl)-1,3-thiazol-2-yl]acetonitrile
CID 82300637
3-[4-(5-bromo-2-methoxyphenyl)-1,3-thiazol-2-yl]propanenitrile
CID 116866801
2-ethyl-4-(4-methoxy-2,3-dimethylphenyl)-1,3-thiazole
CID 116970066
2,4,6-tris(2,3,4-trimethylphenyl)pyrimidine
CID 58604236
4-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butan-2-amine
CID 116965147
O-[2-[4-(2,5-dimethylphenyl)-1,3-thiazol-2-yl]ethyl]hydroxylamine
CID 39351081
2-[4-(4-ethoxy-2-methylphenyl)-1,3-thiazol-2-yl]ethanamine
CID 3920686
1-[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-methylpropan-2-amine
CID 116964953
3-[4-(2-oxo-1,3-dihydroindol-5-yl)-1,3-thiazol-2-yl]propanenitrile
CID 116866806

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile?
The IUPAC name of 3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile (CID 116866839) is 3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile?
The canonical SMILES for 3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile is Cc1ccc(-c2csc(CCC#N)n2)c(C)c1C.
What is the InChIKey of 3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile?
The InChIKey is ADDVVNZIMTYNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-10-6-7-13(12(3)11(10)2)14-9-18-15(17-14)5-4-8-16/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile?
3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile has a molecular weight of 256.37 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3,4-trimethylphenyl)-1,3-thiazol-2-yl]propanenitrile is sourced from PubChem (CID 116866839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).