3H-pyridin-1-ium-2-thione

C5H6NS+ — CID 58671700

IUPAC3H-pyridin-1-ium-2-thione
SMILESS=C1CC=CC=[NH+]1
InChIInChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-2,4H,3H2/p+1
InChIKeyNACXFXXVDWSUHO-UHFFFAOYSA-O
MW112.18 g/mol
LogP-0.57
Rot. Bonds

About 3H-pyridin-1-ium-2-thione

3H-pyridin-1-ium-2-thione (PubChem CID 58671700) has the molecular formula C5H6NS+ and a molecular weight of 112.18 g/mol. Its IUPAC name is 3H-pyridin-1-ium-2-thione.

Molecular Properties

Compound Name3H-pyridin-1-ium-2-thione
PubChem CID58671700
Molecular FormulaC5H6NS+
Molecular Weight112.18 g/mol
Exact Mass112.02
IUPAC Name3H-pyridin-1-ium-2-thione
SMILESS=C1CC=CC=[NH+]1
InChIInChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-2,4H,3H2/p+1
InChIKeyNACXFXXVDWSUHO-UHFFFAOYSA-O
XLogP-0.57
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3H-pyridin-1-ium-2-thione?
The IUPAC name of 3H-pyridin-1-ium-2-thione (CID 58671700) is 3H-pyridin-1-ium-2-thione.
What is the SMILES notation for 3H-pyridin-1-ium-2-thione?
The canonical SMILES for 3H-pyridin-1-ium-2-thione is S=C1CC=CC=[NH+]1.
What is the InChIKey of 3H-pyridin-1-ium-2-thione?
The InChIKey is NACXFXXVDWSUHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H5NS/c7-5-3-1-2-4-6-5/h1-2,4H,3H2/p+1.
What are the key properties of 3H-pyridin-1-ium-2-thione?
3H-pyridin-1-ium-2-thione has a molecular weight of 112.18 g/mol, XLogP of -0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-pyridin-1-ium-2-thione is sourced from PubChem (CID 58671700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).