3-iodo-3H-pyridine-6-thione

C5H4INS — CID 78388326

IUPAC3-iodo-3H-pyridine-6-thione
SMILESS=C1C=CC(I)C=N1
InChIInChI=1S/C5H4INS/c6-4-1-2-5(8)7-3-4/h1-4H
InChIKeyJYPXXCQUFPSIRB-UHFFFAOYSA-N
MW237.07 g/mol
LogP1.76
Rot. Bonds

About 3-iodo-3H-pyridine-6-thione

3-iodo-3H-pyridine-6-thione (PubChem CID 78388326) has the molecular formula C5H4INS and a molecular weight of 237.07 g/mol. Its IUPAC name is 3-iodo-3H-pyridine-6-thione.

Molecular Properties

Compound Name3-iodo-3H-pyridine-6-thione
PubChem CID78388326
Molecular FormulaC5H4INS
Molecular Weight237.07 g/mol
Exact Mass236.91
IUPAC Name3-iodo-3H-pyridine-6-thione
SMILESS=C1C=CC(I)C=N1
InChIInChI=1S/C5H4INS/c6-4-1-2-5(8)7-3-4/h1-4H
InChIKeyJYPXXCQUFPSIRB-UHFFFAOYSA-N
XLogP1.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.07
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-iodo-3H-pyridine-6-thione 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

Pyridine-3(2H)-thione
CID 13507521
Pyridine-2(3H)-thione
CID 14762675
3H-pyridine-6-thione
CID 20593761
3,6-Dihydroazepine-2-thione
CID 57200057
3,4-Dihydroazepine-7-thione
CID 123833377
2,5-Dihydropyridine;methanethione
CID 141965720
2,5-Dihydropyridine-3-thiol
CID 144410384

Frequently Asked Questions

What is the IUPAC name of 3-iodo-3H-pyridine-6-thione?
The IUPAC name of 3-iodo-3H-pyridine-6-thione (CID 78388326) is 3-iodo-3H-pyridine-6-thione.
What is the SMILES notation for 3-iodo-3H-pyridine-6-thione?
The canonical SMILES for 3-iodo-3H-pyridine-6-thione is S=C1C=CC(I)C=N1.
What is the InChIKey of 3-iodo-3H-pyridine-6-thione?
The InChIKey is JYPXXCQUFPSIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4INS/c6-4-1-2-5(8)7-3-4/h1-4H.
What are the key properties of 3-iodo-3H-pyridine-6-thione?
3-iodo-3H-pyridine-6-thione has a molecular weight of 237.07 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-3H-pyridine-6-thione is sourced from PubChem (CID 78388326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).