3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide

C13H19N3O2S2 — CID 106596557

IUPAC3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
SMILESCCC1CCCCN1S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H19N3O2S2/c1-2-10-6-3-4-9-16(10)20(17,18)11-7-5-8-15-12(11)13(14)19/h5,7-8,10H,2-4,6,9H2,1H3,(H2,14,19)
InChIKeyMFXMFXZVDBTFOR-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.67
Rot. Bonds4

About 3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide

3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide (PubChem CID 106596557) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
PubChem CID106596557
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
SMILESCCC1CCCCN1S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H19N3O2S2/c1-2-10-6-3-4-9-16(10)20(17,18)11-7-5-8-15-12(11)13(14)19/h5,7-8,10H,2-4,6,9H2,1H3,(H2,14,19)
InChIKeyMFXMFXZVDBTFOR-UHFFFAOYSA-N
XLogP1.67
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.67
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-(2-ethylpyrrolidin-1-yl)sulfonyl-2-pyridinyl]hydrazine
CID 60974921
4-chloro-3-(2-ethylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 80695012
[2-(2-ethylazepan-1-yl)sulfonylphenyl]methanamine
CID 104689604
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 61407406
5-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270307
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106835967
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 106597687
3-[cyclopentyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596626
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106597808
3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106596676
[1-[[2-(ethylamino)-3-pyridinyl]sulfonyl]pyrrolidin-2-yl]methanol
CID 62157239
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide
CID 106597647

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
The IUPAC name of 3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide (CID 106596557) is 3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide.
What is the SMILES notation for 3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
The canonical SMILES for 3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide is CCC1CCCCN1S(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
The InChIKey is MFXMFXZVDBTFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-2-10-6-3-4-9-16(10)20(17,18)11-7-5-8-15-12(11)13(14)19/h5,7-8,10H,2-4,6,9H2,1H3,(H2,14,19).
What are the key properties of 3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide has a molecular weight of 313.45 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide is sourced from PubChem (CID 106596557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).