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

C8H10N2S — CID 59589209

IUPAC5-tert-butyl-1,3-thiazole-4-carbonitrile
SMILESCC(C)(C)c1scnc1C#N
InChIInChI=1S/C8H10N2S/c1-8(2,3)7-6(4-9)10-5-11-7/h5H,1-3H3
InChIKeyBHVSEMJLYAAGGV-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.31
Rot. Bonds

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

5-tert-butyl-1,3-thiazole-4-carbonitrile (PubChem CID 59589209) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 5-tert-butyl-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-1,3-thiazole-4-carbonitrile
PubChem CID59589209
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name5-tert-butyl-1,3-thiazole-4-carbonitrile
SMILESCC(C)(C)c1scnc1C#N
InChIInChI=1S/C8H10N2S/c1-8(2,3)7-6(4-9)10-5-11-7/h5H,1-3H3
InChIKeyBHVSEMJLYAAGGV-UHFFFAOYSA-N
XLogP2.31
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-ditert-butyl-1,3-thiazole
CID 58980037
5-sulfanyl-1,3-thiazole-4-carbonitrile
CID 45121851
4-ethynyl-1,3-thiazole-5-carbonitrile
CID 167729804
5,7-ditert-butylthieno[3,4-b]pyrazine
CID 134445588
3-tert-butyl-6-(hydroxymethyl)pyrazine-2-carbonitrile
CID 59589297
2-tert-butyl-5-chloro-1,3-oxazole-4-carbonitrile
CID 137347408
5-(2-tert-butyl-1,3-thiazol-4-yl)-2H-triazole-4-carbonitrile
CID 122478497
2-(4-propan-2-yl-1,3-thiazol-5-yl)propan-2-ol
CID 82433495
2-(4-propyl-1,3-thiazol-5-yl)propan-2-amine
CID 82431180
6-tert-butyl-1H-pyrrolo[3,2-c]pyridine-4-carbonitrile
CID 153319600
3-[(2-amino-2-ethylbutyl)amino]pyrazine-2-carbonitrile
CID 115306176
tert-butyl 2-(3-cyano-6-methylpyrazin-2-yl)acetate
CID 170699897

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-thiazole-4-carbonitrile?
The IUPAC name of 5-tert-butyl-1,3-thiazole-4-carbonitrile (CID 59589209) is 5-tert-butyl-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 5-tert-butyl-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 5-tert-butyl-1,3-thiazole-4-carbonitrile is CC(C)(C)c1scnc1C#N.
What is the InChIKey of 5-tert-butyl-1,3-thiazole-4-carbonitrile?
The InChIKey is BHVSEMJLYAAGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-8(2,3)7-6(4-9)10-5-11-7/h5H,1-3H3.
What are the key properties of 5-tert-butyl-1,3-thiazole-4-carbonitrile?
5-tert-butyl-1,3-thiazole-4-carbonitrile has a molecular weight of 166.25 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 59589209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).