3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide

C11H15N3O2S3 — CID 106597893

IUPAC3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
SMILESCC1CN(S(=O)(=O)c2cccnc2C(N)=S)CCS1
InChIInChI=1S/C11H15N3O2S3/c1-8-7-14(5-6-18-8)19(15,16)9-3-2-4-13-10(9)11(12)17/h2-4,8H,5-7H2,1H3,(H2,12,17)
InChIKeyXLBGLOFNAJESJD-UHFFFAOYSA-N
MW317.46 g/mol
LogP0.84
Rot. Bonds3

About 3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide

3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide (PubChem CID 106597893) has the molecular formula C11H15N3O2S3 and a molecular weight of 317.46 g/mol. Its IUPAC name is 3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide.

Molecular Properties

Compound Name3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
PubChem CID106597893
Molecular FormulaC11H15N3O2S3
Molecular Weight317.46 g/mol
Exact Mass317.03
IUPAC Name3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
SMILESCC1CN(S(=O)(=O)c2cccnc2C(N)=S)CCS1
InChIInChI=1S/C11H15N3O2S3/c1-8-7-14(5-6-18-8)19(15,16)9-3-2-4-13-10(9)11(12)17/h2-4,8H,5-7H2,1H3,(H2,12,17)
InChIKeyXLBGLOFNAJESJD-UHFFFAOYSA-N
XLogP0.84
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.84
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

3-(3,5-dimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596381
3-(3-propan-2-ylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106597808
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106835967
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 106597687
3-[3-(hydroxymethyl)piperidin-1-yl]sulfonylpyridine-2-carbothioamide
CID 106596676
3-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]sulfonylpyridine-2-carbothioamide
CID 106597647
3-(2-ethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106596557
3-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596341
methyl 4-amino-2-(2-methylthiomorpholin-4-yl)sulfonylbenzoate
CID 102931705
4-[(5-bromo-2-chloro-3-pyridinyl)sulfonyl]-2-methylthiomorpholine
CID 115611975
3-[cyclobutyl(methyl)sulfamoyl]pyridine-2-carbothioamide
CID 106597902
3-[(1-methylpiperidin-3-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106596742

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
The IUPAC name of 3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide (CID 106597893) is 3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide.
What is the SMILES notation for 3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
The canonical SMILES for 3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide is CC1CN(S(=O)(=O)c2cccnc2C(N)=S)CCS1.
What is the InChIKey of 3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
The InChIKey is XLBGLOFNAJESJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S3/c1-8-7-14(5-6-18-8)19(15,16)9-3-2-4-13-10(9)11(12)17/h2-4,8H,5-7H2,1H3,(H2,12,17).
What are the key properties of 3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide has a molecular weight of 317.46 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide is sourced from PubChem (CID 106597893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).