2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile

C9H12N2S — CID 116886393

IUPAC2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile
SMILESCc1nc(C)c(C(C)(C)C#N)s1
InChIInChI=1S/C9H12N2S/c1-6-8(9(3,4)5-10)12-7(2)11-6/h1-4H3
InChIKeyAIFFVOIFYSONSJ-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.56
Rot. Bonds1

About 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile

2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile (PubChem CID 116886393) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile
PubChem CID116886393
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile
SMILESCc1nc(C)c(C(C)(C)C#N)s1
InChIInChI=1S/C9H12N2S/c1-6-8(9(3,4)5-10)12-7(2)11-6/h1-4H3
InChIKeyAIFFVOIFYSONSJ-UHFFFAOYSA-N
XLogP2.56
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile (CID 116886393) is 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile is Cc1nc(C)c(C(C)(C)C#N)s1.
What is the InChIKey of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile?
The InChIKey is AIFFVOIFYSONSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-6-8(9(3,4)5-10)12-7(2)11-6/h1-4H3.
What are the key properties of 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile?
2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile has a molecular weight of 180.28 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,3-thiazol-5-yl)-2-methylpropanenitrile is sourced from PubChem (CID 116886393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).