5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide

C12H17N3O2S3 — CID 114614740

IUPAC5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
SMILESCC1SCCN(S(=O)(=O)c2ccc(C(N)=S)nc2)C1C
InChIInChI=1S/C12H17N3O2S3/c1-8-9(2)19-6-5-15(8)20(16,17)10-3-4-11(12(13)18)14-7-10/h3-4,7-9H,5-6H2,1-2H3,(H2,13,18)
InChIKeyRBFRRIOLRUIFKC-UHFFFAOYSA-N
MW331.49 g/mol
LogP1.23
Rot. Bonds3

About 5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide

5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide (PubChem CID 114614740) has the molecular formula C12H17N3O2S3 and a molecular weight of 331.49 g/mol. Its IUPAC name is 5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide.

Molecular Properties

Compound Name5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
PubChem CID114614740
Molecular FormulaC12H17N3O2S3
Molecular Weight331.49 g/mol
Exact Mass331.05
IUPAC Name5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
SMILESCC1SCCN(S(=O)(=O)c2ccc(C(N)=S)nc2)C1C
InChIInChI=1S/C12H17N3O2S3/c1-8-9(2)19-6-5-15(8)20(16,17)10-3-4-11(12(13)18)14-7-10/h3-4,7-9H,5-6H2,1-2H3,(H2,13,18)
InChIKeyRBFRRIOLRUIFKC-UHFFFAOYSA-N
XLogP1.23
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 51.23
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

4-[(6-chloro-3-pyridinyl)sulfonyl]-2,3-dimethylthiomorpholine
CID 113238157
5-(2,3,5-trimethylpiperidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614762
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614547
5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114613969
5-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106669527
5-(azocan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614086
5-(3-ethylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614680
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 114614631
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide
CID 114614175
5-(3-tert-butylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614678
5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614163
5-[(2-methylcyclopropyl)sulfamoyl]pyridine-2-carbothioamide
CID 114614412

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
The IUPAC name of 5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide (CID 114614740) is 5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide.
What is the SMILES notation for 5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
The canonical SMILES for 5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide is CC1SCCN(S(=O)(=O)c2ccc(C(N)=S)nc2)C1C.
What is the InChIKey of 5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
The InChIKey is RBFRRIOLRUIFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S3/c1-8-9(2)19-6-5-15(8)20(16,17)10-3-4-11(12(13)18)14-7-10/h3-4,7-9H,5-6H2,1-2H3,(H2,13,18).
What are the key properties of 5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide?
5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide has a molecular weight of 331.49 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide is sourced from PubChem (CID 114614740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).