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

C8H9BrN2S — CID 73425162

IUPAC5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile
SMILESCC(C)(C)c1nsc(Br)c1C#N
InChIInChI=1S/C8H9BrN2S/c1-8(2,3)6-5(4-10)7(9)12-11-6/h1-3H3
InChIKeyAVGXIIQOOXNWJM-UHFFFAOYSA-N
MW245.14 g/mol
LogP3.07
Rot. Bonds

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

5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile (PubChem CID 73425162) has the molecular formula C8H9BrN2S and a molecular weight of 245.14 g/mol. Its IUPAC name is 5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile
PubChem CID73425162
Molecular FormulaC8H9BrN2S
Molecular Weight245.14 g/mol
Exact Mass243.97
IUPAC Name5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile
SMILESCC(C)(C)c1nsc(Br)c1C#N
InChIInChI=1S/C8H9BrN2S/c1-8(2,3)6-5(4-10)7(9)12-11-6/h1-3H3
InChIKeyAVGXIIQOOXNWJM-UHFFFAOYSA-N
XLogP3.07
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.14
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butyl-4-methylpyridine-3,5-dicarbonitrile
CID 852569
3-tert-butyl-5-(2-chloro-5-methylphenoxy)-1,2-thiazole-4-carbonitrile
CID 141277348
2,5-dibromothiophene-3,4-dicarbonitrile
CID 59523037
5-bromo-4-tert-butyl-3-methyl-1,2-thiazole
CID 153216143
N'-[4-[(3-tert-butyl-4-cyano-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 66689688
4,5,6-tritert-butylpyridine-2,3-dicarbonitrile
CID 14321567
2-bromo-6-tert-butylbenzonitrile
CID 143732511
ethyl N-[4-cyano-3-(2-methylpentan-2-yl)-1,2-thiazol-5-yl]methanimidate
CID 54317682
3-tert-butyl-4,5-dichloro-1,2-thiazole
CID 58721734
5-bromo-4-tert-butyl-2-methyl-1,3-thiazole
CID 59263670
2,6-ditert-butylpyridine-3,5-dicarbonitrile
CID 10377050
N'-[4-[(3-tert-butyl-4-cyano-1,2-thiazol-5-yl)oxy]-2,5-dimethylphenyl]-N-methyl-N-propylmethanimidamide
CID 58283711

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile (CID 73425162) is 5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile is CC(C)(C)c1nsc(Br)c1C#N.
What is the InChIKey of 5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile?
The InChIKey is AVGXIIQOOXNWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrN2S/c1-8(2,3)6-5(4-10)7(9)12-11-6/h1-3H3.
What are the key properties of 5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile?
5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile has a molecular weight of 245.14 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-tert-butyl-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 73425162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).