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

C15H16N2S — CID 116891535

IUPAC3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile
SMILESCc1ccccc1-c1nc(C(C#N)C(C)C)cs1
InChIInChI=1S/C15H16N2S/c1-10(2)13(8-16)14-9-18-15(17-14)12-7-5-4-6-11(12)3/h4-7,9-10,13H,1-3H3
InChIKeyLYGPENBTNKDYDG-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.38
Rot. Bonds3

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

3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile (PubChem CID 116891535) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile.

Molecular Properties

Compound Name3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile
PubChem CID116891535
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile
SMILESCc1ccccc1-c1nc(C(C#N)C(C)C)cs1
InChIInChI=1S/C15H16N2S/c1-10(2)13(8-16)14-9-18-15(17-14)12-7-5-4-6-11(12)3/h4-7,9-10,13H,1-3H3
InChIKeyLYGPENBTNKDYDG-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile?
The IUPAC name of 3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile (CID 116891535) is 3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile.
What is the SMILES notation for 3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile?
The canonical SMILES for 3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile is Cc1ccccc1-c1nc(C(C#N)C(C)C)cs1.
What is the InChIKey of 3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile?
The InChIKey is LYGPENBTNKDYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-10(2)13(8-16)14-9-18-15(17-14)12-7-5-4-6-11(12)3/h4-7,9-10,13H,1-3H3.
What are the key properties of 3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile?
3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile has a molecular weight of 256.37 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]butanenitrile is sourced from PubChem (CID 116891535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).