2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile

C15H16N2S — CID 116889953

IUPAC2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile
SMILESCc1cc(C(C)(C)C)ccc1-c1nc(C#N)cs1
InChIInChI=1S/C15H16N2S/c1-10-7-11(15(2,3)4)5-6-13(10)14-17-12(8-16)9-18-14/h5-7,9H,1-4H3
InChIKeyNTJSXLQUYXHUIT-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.29
Rot. Bonds1

About 2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile

2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile (PubChem CID 116889953) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile
PubChem CID116889953
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile
SMILESCc1cc(C(C)(C)C)ccc1-c1nc(C#N)cs1
InChIInChI=1S/C15H16N2S/c1-10-7-11(15(2,3)4)5-6-13(10)14-17-12(8-16)9-18-14/h5-7,9H,1-4H3
InChIKeyNTJSXLQUYXHUIT-UHFFFAOYSA-N
XLogP4.29
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4,5-trimethylphenyl)-1,3-thiazole-4-carbonitrile
CID 116889937
2-(4-tert-butyl-2-methylphenyl)-4-chloro-1,3-thiazole
CID 116892310
[2-(4-tert-butyl-2-methylphenyl)-1,3-thiazol-4-yl]hydrazine
CID 116892119
2-(1-methylpyrazol-3-yl)-1,3-thiazole-4-carbonitrile
CID 125449136
2-(4-phenylphenyl)-1,3-thiazole-4-carbonitrile
CID 116889919
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
2-methyl-2-[2-(2-methylphenyl)-1,3-thiazol-4-yl]propanenitrile
CID 116890174
4-(4-tert-butyl-2-methylphenyl)-2-methyl-1,3-thiazol-5-amine
CID 82484831
4-methyl-2-(2,4,5-trimethylphenyl)-1,3-thiazole
CID 116891909
2-(2,4-dimethylphenyl)-1,3-thiazole-4-thiol
CID 116889620
4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
CID 121277703
2-[2-(2-iodo-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonitrile
CID 146331597

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile (CID 116889953) is 2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile is Cc1cc(C(C)(C)C)ccc1-c1nc(C#N)cs1.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile?
The InChIKey is NTJSXLQUYXHUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-10-7-11(15(2,3)4)5-6-13(10)14-17-12(8-16)9-18-14/h5-7,9H,1-4H3.
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile?
2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile has a molecular weight of 256.37 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenyl)-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 116889953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).