2-bromo-1,3-thiazole-4-carbonitrile

C4HBrN2S — CID 45480439

IUPAC2-bromo-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(Br)n1
InChIInChI=1S/C4HBrN2S/c5-4-7-3(1-6)2-8-4/h2H
InChIKeyHTVHRNHOLJNKNO-UHFFFAOYSA-N
MW189.04 g/mol
LogP1.78
Rot. Bonds

About 2-bromo-1,3-thiazole-4-carbonitrile

2-bromo-1,3-thiazole-4-carbonitrile (PubChem CID 45480439) has the molecular formula C4HBrN2S and a molecular weight of 189.04 g/mol. Its IUPAC name is 2-bromo-1,3-thiazole-4-carbonitrile.

Molecular Properties

Compound Name2-bromo-1,3-thiazole-4-carbonitrile
PubChem CID45480439
Molecular FormulaC4HBrN2S
Molecular Weight189.04 g/mol
Exact Mass187.90
IUPAC Name2-bromo-1,3-thiazole-4-carbonitrile
SMILESN#Cc1csc(Br)n1
InChIInChI=1S/C4HBrN2S/c5-4-7-3(1-6)2-8-4/h2H
InChIKeyHTVHRNHOLJNKNO-UHFFFAOYSA-N
XLogP1.78
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.04
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,3-thiazole-4-carbonitrile?
The IUPAC name of 2-bromo-1,3-thiazole-4-carbonitrile (CID 45480439) is 2-bromo-1,3-thiazole-4-carbonitrile.
What is the SMILES notation for 2-bromo-1,3-thiazole-4-carbonitrile?
The canonical SMILES for 2-bromo-1,3-thiazole-4-carbonitrile is N#Cc1csc(Br)n1.
What is the InChIKey of 2-bromo-1,3-thiazole-4-carbonitrile?
The InChIKey is HTVHRNHOLJNKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HBrN2S/c5-4-7-3(1-6)2-8-4/h2H.
What are the key properties of 2-bromo-1,3-thiazole-4-carbonitrile?
2-bromo-1,3-thiazole-4-carbonitrile has a molecular weight of 189.04 g/mol, XLogP of 1.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1,3-thiazole-4-carbonitrile is sourced from PubChem (CID 45480439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).