3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide

C13H19N3O3S2 — CID 106597356

IUPAC3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H19N3O3S2/c1-16(9-10-4-7-19-8-5-10)21(17,18)11-3-2-6-15-12(11)13(14)20/h2-3,6,10H,4-5,7-9H2,1H3,(H2,14,20)
InChIKeyWFAZMARQRVQVCW-UHFFFAOYSA-N
MW329.45 g/mol
LogP0.76
Rot. Bonds5

About 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide

3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 106597356) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID106597356
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C13H19N3O3S2/c1-16(9-10-4-7-19-8-5-10)21(17,18)11-3-2-6-15-12(11)13(14)20/h2-3,6,10H,4-5,7-9H2,1H3,(H2,14,20)
InChIKeyWFAZMARQRVQVCW-UHFFFAOYSA-N
XLogP0.76
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 ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[cyclobutylmethyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597236
3-[methyl(oxan-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596790
3-[cyclobutylmethyl(ethyl)sulfamoyl]pyridine-2-carbothioamide
CID 107398793
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
3-[methyl(oxan-4-ylmethyl)sulfamoyl]benzenecarbothioamide
CID 63706866
2-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63713361
3-(oxolan-3-ylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106597230
3-[3-hydroxypropyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 114230219
2-amino-N-(cyclohexylmethyl)-N-methylpyridine-3-sulfonamide
CID 62151896
3-[methyl(thiophen-2-ylmethyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596615
3-amino-N-methyl-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 104742327
3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596341

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide (CID 106597356) is 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide is CN(CC1CCOCC1)S(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is WFAZMARQRVQVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-16(9-10-4-7-19-8-5-10)21(17,18)11-3-2-6-15-12(11)13(14)20/h2-3,6,10H,4-5,7-9H2,1H3,(H2,14,20).
What are the key properties of 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide?
3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 329.45 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-4-ylmethyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106597356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).