3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide

C12H18N4O2S2 — CID 106596742

IUPAC3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide
SMILESCN1CCCC(NS(=O)(=O)c2cccnc2C(N)=S)C1
InChIInChI=1S/C12H18N4O2S2/c1-16-7-3-4-9(8-16)15-20(17,18)10-5-2-6-14-11(10)12(13)19/h2,5-6,9,15H,3-4,7-8H2,1H3,(H2,13,19)
InChIKeyRILBXNGRGMXYNX-UHFFFAOYSA-N
MW314.44 g/mol
LogP0.09
Rot. Bonds4

About 3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide

3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 106596742) has the molecular formula C12H18N4O2S2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID106596742
Molecular FormulaC12H18N4O2S2
Molecular Weight314.44 g/mol
Exact Mass314.09
IUPAC Name3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide
SMILESCN1CCCC(NS(=O)(=O)c2cccnc2C(N)=S)C1
InChIInChI=1S/C12H18N4O2S2/c1-16-7-3-4-9(8-16)15-20(17,18)10-5-2-6-14-11(10)12(13)19/h2,5-6,9,15H,3-4,7-8H2,1H3,(H2,13,19)
InChIKeyRILBXNGRGMXYNX-UHFFFAOYSA-N
XLogP0.09
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 50.09
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-(thian-4-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597890
3-(oxan-3-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597324
3-[(2-methylcyclopentyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597307
2-(aminomethyl)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 61222385
3-[(5-oxopyrrolidin-3-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106189206
3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596341
N-(1-methylpiperidin-3-yl)naphthalene-1-sulfonamide
CID 115684087
2-(ethylamino)-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 62146904
3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106596676
3-(1-cyclopropylethylsulfamoyl)pyridine-2-carbothioamide
CID 106596618
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 106597687
3-(dicyclopropylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106596886

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide (CID 106596742) is 3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide is CN1CCCC(NS(=O)(=O)c2cccnc2C(N)=S)C1.
What is the InChIKey of 3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is RILBXNGRGMXYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S2/c1-16-7-3-4-9(8-16)15-20(17,18)10-5-2-6-14-11(10)12(13)19/h2,5-6,9,15H,3-4,7-8H2,1H3,(H2,13,19).
What are the key properties of 3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide?
3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 314.44 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106596742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).