3-bromo-2-(1,3-thiazol-2-yl)propanenitrile

C6H5BrN2S — CID 63216141

IUPAC3-bromo-2-(1,3-thiazol-2-yl)propanenitrile
SMILESN#CC(CBr)c1nccs1
InChIInChI=1S/C6H5BrN2S/c7-3-5(4-8)6-9-1-2-10-6/h1-2,5H,3H2
InChIKeyFAUUXHJRFTUCMX-UHFFFAOYSA-N
MW217.09 g/mol
LogP2.15
Rot. Bonds2

About 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile

3-bromo-2-(1,3-thiazol-2-yl)propanenitrile (PubChem CID 63216141) has the molecular formula C6H5BrN2S and a molecular weight of 217.09 g/mol. Its IUPAC name is 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile.

Molecular Properties

Compound Name3-bromo-2-(1,3-thiazol-2-yl)propanenitrile
PubChem CID63216141
Molecular FormulaC6H5BrN2S
Molecular Weight217.09 g/mol
Exact Mass215.94
IUPAC Name3-bromo-2-(1,3-thiazol-2-yl)propanenitrile
SMILESN#CC(CBr)c1nccs1
InChIInChI=1S/C6H5BrN2S/c7-3-5(4-8)6-9-1-2-10-6/h1-2,5H,3H2
InChIKeyFAUUXHJRFTUCMX-UHFFFAOYSA-N
XLogP2.15
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-2-(1,3-thiazol-2-yl)acetonitrile
CID 22329416
2-(1-bromopropan-2-yl)-1,3-thiazole
CID 66470662
3-hydroxy-3-(1,3-thiazol-2-yl)propanenitrile
CID 119082530
2-(2-hydroxyethoxy)-2-(1,3-thiazol-2-yl)acetonitrile
CID 103375863
ethane;1-(1,3-thiazol-2-yl)propan-1-amine
CID 170585159
(2S)-2-amino-2-(1,3-thiazol-2-yl)ethanol
CID 96733513
(1S)-2-amino-1-(1,3-thiazol-2-yl)ethanol
CID 83004028
2-(1,3-thiazol-2-yl)acetonitrile
CID 4913352
2-(1-iodoethyl)-1,3-thiazole
CID 89231680
2,2-dimethyl-4-[1-(1,3-thiazol-2-yl)ethylamino]butanenitrile
CID 65253484
3-amino-2-(1,3-thiazol-2-yl)propan-1-ol
CID 63216153
2-(1,3-thiazol-2-yl)butan-1-ol
CID 116987101

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile?
The IUPAC name of 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile (CID 63216141) is 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile.
What is the SMILES notation for 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile?
The canonical SMILES for 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile is N#CC(CBr)c1nccs1.
What is the InChIKey of 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile?
The InChIKey is FAUUXHJRFTUCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2S/c7-3-5(4-8)6-9-1-2-10-6/h1-2,5H,3H2.
What are the key properties of 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile?
3-bromo-2-(1,3-thiazol-2-yl)propanenitrile has a molecular weight of 217.09 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1,3-thiazol-2-yl)propanenitrile is sourced from PubChem (CID 63216141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).