3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione

C9H17N2S2+ — CID 6951040

IUPAC3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione
SMILESS=C1SCCN1C[NH+]1CCCCC1
InChIInChI=1S/C9H16N2S2/c12-9-11(6-7-13-9)8-10-4-2-1-3-5-10/h1-8H2/p+1
InChIKeyUZFFPVYUJRRFCF-UHFFFAOYSA-O
MW217.38 g/mol
LogP0.35
Rot. Bonds2

About 3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione

3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione (PubChem CID 6951040) has the molecular formula C9H17N2S2+ and a molecular weight of 217.38 g/mol. Its IUPAC name is 3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione
PubChem CID6951040
Molecular FormulaC9H17N2S2+
Molecular Weight217.38 g/mol
Exact Mass217.08
IUPAC Name3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione
SMILESS=C1SCCN1C[NH+]1CCCCC1
InChIInChI=1S/C9H16N2S2/c12-9-11(6-7-13-9)8-10-4-2-1-3-5-10/h1-8H2/p+1
InChIKeyUZFFPVYUJRRFCF-UHFFFAOYSA-O
XLogP0.35
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
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 3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione?
The IUPAC name of 3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione (CID 6951040) is 3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione.
What is the SMILES notation for 3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione?
The canonical SMILES for 3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione is S=C1SCCN1C[NH+]1CCCCC1.
What is the InChIKey of 3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione?
The InChIKey is UZFFPVYUJRRFCF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H16N2S2/c12-9-11(6-7-13-9)8-10-4-2-1-3-5-10/h1-8H2/p+1.
What are the key properties of 3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione?
3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione has a molecular weight of 217.38 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(piperidin-1-ium-1-ylmethyl)-1,3-thiazolidine-2-thione is sourced from PubChem (CID 6951040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).