4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile

C12H18N2S — CID 82438970

IUPAC4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile
SMILESCC(C)Cc1nc(C(C)(C)C)c(C#N)s1
InChIInChI=1S/C12H18N2S/c1-8(2)6-10-14-11(12(3,4)5)9(7-13)15-10/h8H,6H2,1-5H3
InChIKeyXJQKRHOSOZOLQU-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.51
Rot. Bonds2

About 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile

4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile (PubChem CID 82438970) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile
PubChem CID82438970
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile
SMILESCC(C)Cc1nc(C(C)(C)C)c(C#N)s1
InChIInChI=1S/C12H18N2S/c1-8(2)6-10-14-11(12(3,4)5)9(7-13)15-10/h8H,6H2,1-5H3
InChIKeyXJQKRHOSOZOLQU-UHFFFAOYSA-N
XLogP3.51
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile (CID 82438970) is 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile is CC(C)Cc1nc(C(C)(C)C)c(C#N)s1.
What is the InChIKey of 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile?
The InChIKey is XJQKRHOSOZOLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-8(2)6-10-14-11(12(3,4)5)9(7-13)15-10/h8H,6H2,1-5H3.
What are the key properties of 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile?
4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile has a molecular weight of 222.36 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methylpropyl)-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 82438970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).