4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile

C9H12N2S — CID 59263652

IUPAC4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(C(C)(C)C)c(C#N)s1
InChIInChI=1S/C9H12N2S/c1-6-11-8(9(2,3)4)7(5-10)12-6/h1-4H3
InChIKeyGBJFFVSCWDBQKD-UHFFFAOYSA-N
MW180.28 g/mol
LogP2.62
Rot. Bonds

About 4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile

4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile (PubChem CID 59263652) has the molecular formula C9H12N2S and a molecular weight of 180.28 g/mol. Its IUPAC name is 4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile
PubChem CID59263652
Molecular FormulaC9H12N2S
Molecular Weight180.28 g/mol
Exact Mass180.07
IUPAC Name4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(C(C)(C)C)c(C#N)s1
InChIInChI=1S/C9H12N2S/c1-6-11-8(9(2,3)4)7(5-10)12-6/h1-4H3
InChIKeyGBJFFVSCWDBQKD-UHFFFAOYSA-N
XLogP2.62
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.28
LogP ≤ 52.62
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-methyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile (CID 59263652) is 4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile is Cc1nc(C(C)(C)C)c(C#N)s1.
What is the InChIKey of 4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile?
The InChIKey is GBJFFVSCWDBQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S/c1-6-11-8(9(2,3)4)7(5-10)12-6/h1-4H3.
What are the key properties of 4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile?
4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile has a molecular weight of 180.28 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-methyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 59263652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).