2,4-ditert-butyl-1,3-thiazole-5-carbonitrile

C12H18N2S — CID 59363518

IUPAC2,4-ditert-butyl-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)c1nc(C(C)(C)C)c(C#N)s1
InChIInChI=1S/C12H18N2S/c1-11(2,3)9-8(7-13)15-10(14-9)12(4,5)6/h1-6H3
InChIKeyARUBDDBTBUVWCT-UHFFFAOYSA-N
MW222.36 g/mol
LogP3.61
Rot. Bonds

About 2,4-ditert-butyl-1,3-thiazole-5-carbonitrile

2,4-ditert-butyl-1,3-thiazole-5-carbonitrile (PubChem CID 59363518) has the molecular formula C12H18N2S and a molecular weight of 222.36 g/mol. Its IUPAC name is 2,4-ditert-butyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2,4-ditert-butyl-1,3-thiazole-5-carbonitrile
PubChem CID59363518
Molecular FormulaC12H18N2S
Molecular Weight222.36 g/mol
Exact Mass222.12
IUPAC Name2,4-ditert-butyl-1,3-thiazole-5-carbonitrile
SMILESCC(C)(C)c1nc(C(C)(C)C)c(C#N)s1
InChIInChI=1S/C12H18N2S/c1-11(2,3)9-8(7-13)15-10(14-9)12(4,5)6/h1-6H3
InChIKeyARUBDDBTBUVWCT-UHFFFAOYSA-N
XLogP3.61
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.36
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2,4-ditert-butyl-1,3-thiazole-5-carbonitrile (CID 59363518) is 2,4-ditert-butyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2,4-ditert-butyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2,4-ditert-butyl-1,3-thiazole-5-carbonitrile is CC(C)(C)c1nc(C(C)(C)C)c(C#N)s1.
What is the InChIKey of 2,4-ditert-butyl-1,3-thiazole-5-carbonitrile?
The InChIKey is ARUBDDBTBUVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2S/c1-11(2,3)9-8(7-13)15-10(14-9)12(4,5)6/h1-6H3.
What are the key properties of 2,4-ditert-butyl-1,3-thiazole-5-carbonitrile?
2,4-ditert-butyl-1,3-thiazole-5-carbonitrile has a molecular weight of 222.36 g/mol, XLogP of 3.61, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 59363518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).