1H-pyridine-4-thione

C10H10N2S2 — CID 139145806

IUPAC1H-pyridine-4-thione
SMILESS=c1cc[nH]cc1.S=c1cc[nH]cc1
InChIInChI=1S/2C5H5NS/c2*7-5-1-3-6-4-2-5/h2*1-4H,(H,6,7)
InChIKeyCQHMPAJBYIXIRR-UHFFFAOYSA-N
MW222.34 g/mol
LogP3.49
Rot. Bonds

About 1H-pyridine-4-thione

1H-pyridine-4-thione (PubChem CID 139145806) has the molecular formula C10H10N2S2 and a molecular weight of 222.34 g/mol. Its IUPAC name is 1H-pyridine-4-thione.

Molecular Properties

Compound Name1H-pyridine-4-thione
PubChem CID139145806
Molecular FormulaC10H10N2S2
Molecular Weight222.34 g/mol
Exact Mass222.03
IUPAC Name1H-pyridine-4-thione
SMILESS=c1cc[nH]cc1.S=c1cc[nH]cc1
InChIInChI=1S/2C5H5NS/c2*7-5-1-3-6-4-2-5/h2*1-4H,(H,6,7)
InChIKeyCQHMPAJBYIXIRR-UHFFFAOYSA-N
XLogP3.49
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyridine-4-thione?
The IUPAC name of 1H-pyridine-4-thione (CID 139145806) is 1H-pyridine-4-thione.
What is the SMILES notation for 1H-pyridine-4-thione?
The canonical SMILES for 1H-pyridine-4-thione is S=c1cc[nH]cc1.S=c1cc[nH]cc1.
What is the InChIKey of 1H-pyridine-4-thione?
The InChIKey is CQHMPAJBYIXIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5NS/c2*7-5-1-3-6-4-2-5/h2*1-4H,(H,6,7).
What are the key properties of 1H-pyridine-4-thione?
1H-pyridine-4-thione has a molecular weight of 222.34 g/mol, XLogP of 3.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyridine-4-thione is sourced from PubChem (CID 139145806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).