3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide

C13H19N3O3S2 — CID 106835967

IUPAC3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
SMILESCC(O)C1CCN(S(=O)(=O)c2cccnc2C(N)=S)CC1
InChIInChI=1S/C13H19N3O3S2/c1-9(17)10-4-7-16(8-5-10)21(18,19)11-3-2-6-15-12(11)13(14)20/h2-3,6,9-10,17H,4-5,7-8H2,1H3,(H2,14,20)
InChIKeyIRPLIYWDNCTZDK-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.50
Rot. Bonds4

About 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide

3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide (PubChem CID 106835967) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
PubChem CID106835967
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
SMILESCC(O)C1CCN(S(=O)(=O)c2cccnc2C(N)=S)CC1
InChIInChI=1S/C13H19N3O3S2/c1-9(17)10-4-7-16(8-5-10)21(18,19)11-3-2-6-15-12(11)13(14)20/h2-3,6,9-10,17H,4-5,7-8H2,1H3,(H2,14,20)
InChIKeyIRPLIYWDNCTZDK-UHFFFAOYSA-N
XLogP0.50
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106597808
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-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596381
1-[1-[(2-hydrazinyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]ethanol
CID 112626122
3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106596676
1-[1-[[3-(methylamino)-2-pyridinyl]sulfonyl]piperidin-4-yl]ethanol
CID 106837532
3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596557
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835669
3-(1-cyclopropylethylsulfamoyl)pyridine-2-carbothioamide
CID 106596618
2-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 103834546
1-(1-quinolin-8-ylsulfonylpiperidin-4-yl)ethanamine
CID 119974617

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide?
The IUPAC name of 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide (CID 106835967) is 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide.
What is the SMILES notation for 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide?
The canonical SMILES for 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide is CC(O)C1CCN(S(=O)(=O)c2cccnc2C(N)=S)CC1.
What is the InChIKey of 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide?
The InChIKey is IRPLIYWDNCTZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-9(17)10-4-7-16(8-5-10)21(18,19)11-3-2-6-15-12(11)13(14)20/h2-3,6,9-10,17H,4-5,7-8H2,1H3,(H2,14,20).
What are the key properties of 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide?
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide has a molecular weight of 329.45 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide is sourced from PubChem (CID 106835967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).