5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide

C10H13N3O4S3 — CID 114614175

IUPAC5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C10H13N3O4S3/c11-10(18)9-2-1-8(7-12-9)20(16,17)13-3-5-19(14,15)6-4-13/h1-2,7H,3-6H2,(H2,11,18)
InChIKeyJMCOZWQVDQIWNR-UHFFFAOYSA-N
MW335.43 g/mol
LogP-0.87
Rot. Bonds3

About 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide

5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide (PubChem CID 114614175) has the molecular formula C10H13N3O4S3 and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide
PubChem CID114614175
Molecular FormulaC10H13N3O4S3
Molecular Weight335.43 g/mol
Exact Mass335.01
IUPAC Name5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2)cn1
InChIInChI=1S/C10H13N3O4S3/c11-10(18)9-2-1-8(7-12-9)20(16,17)13-3-5-19(14,15)6-4-13/h1-2,7H,3-6H2,(H2,11,18)
InChIKeyJMCOZWQVDQIWNR-UHFFFAOYSA-N
XLogP-0.87
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(azocan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614086
5-(azepan-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114613969
5-(3,4-dihydroxypyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 106669527
5-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]pyridine-2-carbothioamide
CID 114614439
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)pyridine-2-carbothioamide
CID 114614631
5-(3-ethylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614680
5-(3-tert-butylpyrrolidin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614678
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylsulfonyl)pyridine-2-carbothioamide
CID 114614547
5-(2-ethylmorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614163
N-[1-[(6-carbamothioyl-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]acetamide
CID 114614666
5-(2,3-dimethylthiomorpholin-4-yl)sulfonylpyridine-2-carbothioamide
CID 114614740
5-(2,2-dimethyl-3-oxopiperazin-1-yl)sulfonylpyridine-2-carbothioamide
CID 114614462

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide?
The IUPAC name of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide (CID 114614175) is 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide.
What is the SMILES notation for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide?
The canonical SMILES for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide is NC(=S)c1ccc(S(=O)(=O)N2CCS(=O)(=O)CC2)cn1.
What is the InChIKey of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide?
The InChIKey is JMCOZWQVDQIWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S3/c11-10(18)9-2-1-8(7-12-9)20(16,17)13-3-5-19(14,15)6-4-13/h1-2,7H,3-6H2,(H2,11,18).
What are the key properties of 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide?
5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide has a molecular weight of 335.43 g/mol, XLogP of -0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]pyridine-2-carbothioamide is sourced from PubChem (CID 114614175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).