5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione

C11H6BrN3OS — CID 166606754

IUPAC5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cnc3ccc(Br)cc3c2)o1
InChIInChI=1S/C11H6BrN3OS/c12-8-1-2-9-6(4-8)3-7(5-13-9)10-14-15-11(17)16-10/h1-5H,(H,15,17)
InChIKeyIMSGISZJERLHGM-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.71
Rot. Bonds1

About 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione

5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione (PubChem CID 166606754) has the molecular formula C11H6BrN3OS and a molecular weight of 308.16 g/mol. Its IUPAC name is 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione
PubChem CID166606754
Molecular FormulaC11H6BrN3OS
Molecular Weight308.16 g/mol
Exact Mass306.94
IUPAC Name5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione
SMILESS=c1[nH]nc(-c2cnc3ccc(Br)cc3c2)o1
InChIInChI=1S/C11H6BrN3OS/c12-8-1-2-9-6(4-8)3-7(5-13-9)10-14-15-11(17)16-10/h1-5H,(H,15,17)
InChIKeyIMSGISZJERLHGM-UHFFFAOYSA-N
XLogP3.71
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione (CID 166606754) is 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione is S=c1[nH]nc(-c2cnc3ccc(Br)cc3c2)o1.
What is the InChIKey of 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is IMSGISZJERLHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3OS/c12-8-1-2-9-6(4-8)3-7(5-13-9)10-14-15-11(17)16-10/h1-5H,(H,15,17).
What are the key properties of 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione?
5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 308.16 g/mol, XLogP of 3.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromoquinolin-3-yl)-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 166606754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).