3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide

C13H17N3O2S2 — CID 106597687

IUPAC3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C13H17N3O2S2/c14-13(19)12-11(5-2-6-15-12)20(17,18)16-7-9-3-1-4-10(9)8-16/h2,5-6,9-10H,1,3-4,7-8H2,(H2,14,19)
InChIKeyOZYBKRMDEJXYHP-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.14
Rot. Bonds3

About 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide

3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide (PubChem CID 106597687) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
PubChem CID106597687
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)N1CC2CCCC2C1
InChIInChI=1S/C13H17N3O2S2/c14-13(19)12-11(5-2-6-15-12)20(17,18)16-7-9-3-1-4-10(9)8-16/h2,5-6,9-10H,1,3-4,7-8H2,(H2,14,19)
InChIKeyOZYBKRMDEJXYHP-UHFFFAOYSA-N
XLogP1.14
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596381
3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106596676
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106597808
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106835967
3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 106597893
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)pyridine-2-carbothioamide
CID 113335717
3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596557
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 114614631
3-(dicyclopropylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106596886
3-[cyclopentyl(2-hydroxyethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596988
3-[(2-methylcyclopentyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597307

Frequently Asked Questions

What is the IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide?
The IUPAC name of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide (CID 106597687) is 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide.
What is the SMILES notation for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide?
The canonical SMILES for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide is NC(=S)c1ncccc1S(=O)(=O)N1CC2CCCC2C1.
What is the InChIKey of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide?
The InChIKey is OZYBKRMDEJXYHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c14-13(19)12-11(5-2-6-15-12)20(17,18)16-7-9-3-1-4-10(9)8-16/h2,5-6,9-10H,1,3-4,7-8H2,(H2,14,19).
What are the key properties of 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide?
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide has a molecular weight of 311.43 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide is sourced from PubChem (CID 106597687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).