3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide

C13H19N3O3S2 — CID 106596790

IUPAC3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H19N3O3S2/c1-16(9-10-5-2-3-8-19-10)21(17,18)11-6-4-7-15-12(11)13(14)20/h4,6-7,10H,2-3,5,8-9H2,1H3,(H2,14,20)
InChIKeyYPKSSHXMEBKBKO-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.91
Rot. Bonds5

About 3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide

3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 106596790) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID106596790
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCN(CC1CCCCO1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H19N3O3S2/c1-16(9-10-5-2-3-8-19-10)21(17,18)11-6-4-7-15-12(11)13(14)20/h4,6-7,10H,2-3,5,8-9H2,1H3,(H2,14,20)
InChIKeyYPKSSHXMEBKBKO-UHFFFAOYSA-N
XLogP0.91
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-N-methyl-N-(oxan-2-ylmethyl)pyridine-3-sulfonamide
CID 106594076
2-hydrazinyl-N-methyl-N-(oxan-2-ylmethyl)pyridine-3-sulfonamide
CID 61436120
3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597236
3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597356
2-hydrazinyl-N-methyl-N-(oxolan-2-ylmethyl)pyridine-3-sulfonamide
CID 61436014
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
2-cyano-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzenesulfonamide
CID 94195591
3-[cyclopentyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596626
3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
CID 107398793
methyl 2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoate
CID 102920398
N-methyl-N-(oxolan-2-ylmethyl)-3-(propylamino)pyridine-2-sulfonamide
CID 103305237
3-[3-hydroxypropyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114230219

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide (CID 106596790) is 3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide is CN(CC1CCCCO1)S(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is YPKSSHXMEBKBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-16(9-10-5-2-3-8-19-10)21(17,18)11-6-4-7-15-12(11)13(14)20/h4,6-7,10H,2-3,5,8-9H2,1H3,(H2,14,20).
What are the key properties of 3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 329.45 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106596790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).