3H-pyridine-4-thione

C5H5NS — CID 14762676

IUPAC3H-pyridine-4-thione
SMILESS=C1C=CN=CC1
InChIInChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1,3-4H,2H2
InChIKeyOWEKKVZCXWKHAO-UHFFFAOYSA-N
MW111.17 g/mol
LogP1.34
Rot. Bonds

About 3H-pyridine-4-thione

3H-pyridine-4-thione (PubChem CID 14762676) has the molecular formula C5H5NS and a molecular weight of 111.17 g/mol. Its IUPAC name is 3H-pyridine-4-thione.

Molecular Properties

Compound Name3H-pyridine-4-thione
PubChem CID14762676
Molecular FormulaC5H5NS
Molecular Weight111.17 g/mol
Exact Mass111.01
IUPAC Name3H-pyridine-4-thione
SMILESS=C1C=CN=CC1
InChIInChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1,3-4H,2H2
InChIKeyOWEKKVZCXWKHAO-UHFFFAOYSA-N
XLogP1.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.17
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3H-pyridine-4-thione?
The IUPAC name of 3H-pyridine-4-thione (CID 14762676) is 3H-pyridine-4-thione.
What is the SMILES notation for 3H-pyridine-4-thione?
The canonical SMILES for 3H-pyridine-4-thione is S=C1C=CN=CC1.
What is the InChIKey of 3H-pyridine-4-thione?
The InChIKey is OWEKKVZCXWKHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NS/c7-5-1-3-6-4-2-5/h1,3-4H,2H2.
What are the key properties of 3H-pyridine-4-thione?
3H-pyridine-4-thione has a molecular weight of 111.17 g/mol, XLogP of 1.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyridine-4-thione is sourced from PubChem (CID 14762676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).