5-nitro-3H-pyridine-2-thione

C5H4N2O2S — CID 56998394

IUPAC5-nitro-3H-pyridine-2-thione
SMILESO=[N+]([O-])C1=CCC(=S)N=C1
InChIInChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1,3H,2H2
InChIKeyFFBBZUYAVDIBEA-UHFFFAOYSA-N
MW156.17 g/mol
LogP0.95
Rot. Bonds1

About 5-nitro-3H-pyridine-2-thione

5-nitro-3H-pyridine-2-thione (PubChem CID 56998394) has the molecular formula C5H4N2O2S and a molecular weight of 156.17 g/mol. Its IUPAC name is 5-nitro-3H-pyridine-2-thione.

Molecular Properties

Compound Name5-nitro-3H-pyridine-2-thione
PubChem CID56998394
Molecular FormulaC5H4N2O2S
Molecular Weight156.17 g/mol
Exact Mass156.00
IUPAC Name5-nitro-3H-pyridine-2-thione
SMILESO=[N+]([O-])C1=CCC(=S)N=C1
InChIInChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1,3H,2H2
InChIKeyFFBBZUYAVDIBEA-UHFFFAOYSA-N
XLogP0.95
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-nitro-3H-pyridine-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-nitro-3H-pyridine-2-thione?
The IUPAC name of 5-nitro-3H-pyridine-2-thione (CID 56998394) is 5-nitro-3H-pyridine-2-thione.
What is the SMILES notation for 5-nitro-3H-pyridine-2-thione?
The canonical SMILES for 5-nitro-3H-pyridine-2-thione is O=[N+]([O-])C1=CCC(=S)N=C1.
What is the InChIKey of 5-nitro-3H-pyridine-2-thione?
The InChIKey is FFBBZUYAVDIBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1,3H,2H2.
What are the key properties of 5-nitro-3H-pyridine-2-thione?
5-nitro-3H-pyridine-2-thione has a molecular weight of 156.17 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3H-pyridine-2-thione is sourced from PubChem (CID 56998394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).