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

C12H17N3O3S2 — CID 106596676

IUPAC3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)N1CCCC(CO)C1
InChIInChI=1S/C12H17N3O3S2/c13-12(19)11-10(4-1-5-14-11)20(17,18)15-6-2-3-9(7-15)8-16/h1,4-5,9,16H,2-3,6-8H2,(H2,13,19)
InChIKeyLDNIVYQNISGSSH-UHFFFAOYSA-N
MW315.42 g/mol
LogP0.11
Rot. Bonds4

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

3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide (PubChem CID 106596676) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
PubChem CID106596676
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC Name3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)N1CCCC(CO)C1
InChIInChI=1S/C12H17N3O3S2/c13-12(19)11-10(4-1-5-14-11)20(17,18)15-6-2-3-9(7-15)8-16/h1,4-5,9,16H,2-3,6-8H2,(H2,13,19)
InChIKeyLDNIVYQNISGSSH-UHFFFAOYSA-N
XLogP0.11
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 50.11
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-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 106597687
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106597808
[1-[(3-fluoro-2-pyridinyl)sulfonyl]piperidin-3-yl]methanol
CID 103299267
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106835967
3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 106597893
3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596381
[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-3-yl]methanol
CID 43589685
3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596742
3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596557
4-[3-(hydroxymethyl)piperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920062
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide
CID 106597647
[1-(3-methylquinolin-8-yl)sulfonylpiperidin-3-yl]methanol
CID 110892063

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide?
The IUPAC name of 3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide (CID 106596676) is 3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide.
What is the SMILES notation for 3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide?
The canonical SMILES for 3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide is NC(=S)c1ncccc1S(=O)(=O)N1CCCC(CO)C1.
What is the InChIKey of 3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide?
The InChIKey is LDNIVYQNISGSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c13-12(19)11-10(4-1-5-14-11)20(17,18)15-6-2-3-9(7-15)8-16/h1,4-5,9,16H,2-3,6-8H2,(H2,13,19).
What are the key properties of 3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide?
3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide has a molecular weight of 315.42 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide is sourced from PubChem (CID 106596676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).