3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide

C13H19N3O2S2 — CID 106596381

IUPAC3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccnc2C(N)=S)C1
InChIInChI=1S/C13H19N3O2S2/c1-9-6-10(2)8-16(7-9)20(17,18)11-4-3-5-15-12(11)13(14)19/h3-5,9-10H,6-8H2,1-2H3,(H2,14,19)
InChIKeyKYQJETVLZAYRII-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.38
Rot. Bonds3

About 3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide

3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide (PubChem CID 106596381) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is 3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
PubChem CID106596381
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC Name3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
SMILESCC1CC(C)CN(S(=O)(=O)c2cccnc2C(N)=S)C1
InChIInChI=1S/C13H19N3O2S2/c1-9-6-10(2)8-16(7-9)20(17,18)11-4-3-5-15-12(11)13(14)19/h3-5,9-10H,6-8H2,1-2H3,(H2,14,19)
InChIKeyKYQJETVLZAYRII-UHFFFAOYSA-N
XLogP1.38
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.38
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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 106597687
3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 106597893
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-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106596676
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide
CID 106597647
5-methyl-1-quinolin-5-ylsulfonylpiperidin-3-amine
CID 104774086
(3R,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534082
(3S,5R)-3,5-dimethyl-1-(2-methylsulfonylphenyl)sulfonylpiperidine
CID 31534083
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylpyridin-2-amine
CID 79188499
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596557

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
The IUPAC name of 3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide (CID 106596381) is 3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide.
What is the SMILES notation for 3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
The canonical SMILES for 3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide is CC1CC(C)CN(S(=O)(=O)c2cccnc2C(N)=S)C1.
What is the InChIKey of 3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
The InChIKey is KYQJETVLZAYRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-9-6-10(2)8-16(7-9)20(17,18)11-4-3-5-15-12(11)13(14)19/h3-5,9-10H,6-8H2,1-2H3,(H2,14,19).
What are the key properties of 3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide?
3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide has a molecular weight of 313.45 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide is sourced from PubChem (CID 106596381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).