3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione

C10H12N2O2S — CID 142623303

IUPAC3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione
SMILESC=C/C=C(\N=C)SC1CCC(=O)NC1=O
InChIInChI=1S/C10H12N2O2S/c1-3-4-9(11-2)15-7-5-6-8(13)12-10(7)14/h3-4,7H,1-2,5-6H2,(H,12,13,14)/b9-4+
InChIKeyXFWPEVUXWSWDAZ-RUDMXATFSA-N
MW224.28 g/mol
LogP1.25
Rot. Bonds4

About 3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione

3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione (PubChem CID 142623303) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione
PubChem CID142623303
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione
SMILESC=C/C=C(\N=C)SC1CCC(=O)NC1=O
InChIInChI=1S/C10H12N2O2S/c1-3-4-9(11-2)15-7-5-6-8(13)12-10(7)14/h3-4,7H,1-2,5-6H2,(H,12,13,14)/b9-4+
InChIKeyXFWPEVUXWSWDAZ-RUDMXATFSA-N
XLogP1.25
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;3-[(2Z)-1-methyliminopenta-2,4-dien-2-yl]piperidine-2,6-dione
CID 172570194
3-buta-1,3-dien-2-ylpiperidine-2,6-dione
CID 177016784
(2E)-N-(2,6-dioxopiperidin-3-yl)-2-ethenylpenta-2,4-dienamide;ethane
CID 176695806
3-[[(3E)-5-ethyl-6-methylhepta-1,3,5-trien-4-yl]amino]piperidine-2,6-dione
CID 155207749
3-[(3E,5Z)-6-methylocta-1,3,5,7-tetraen-3-yl]piperidine-2,6-dione
CID 171565227
3-[5-[(3E)-hexa-1,3,5-trien-3-yl]-2-oxo-1,3-oxazolidin-3-yl]piperidine-2,6-dione
CID 156795515
(2,5-dioxopyrrolidin-3-yl) N'-aminocarbamimidothioate
CID 77060696
3-[(6R)-6-[(1E)-1-piperazin-1-ylbuta-1,3-dienyl]-1,3-oxazinan-3-yl]piperidine-2,6-dione
CID 134580084
ethane;3-[C-ethenyl-N-(2-methylprop-1-enyl)carbonimidoyl]piperidine-2,6-dione
CID 177338978
N-(2,6-dioxopiperidin-3-yl)but-3-enamide
CID 65439330
(3R)-2,6-dioxopiperidine-3-carboxylic acid
CID 92974822
3-(2,5-dioxopyrrolidin-3-yl)sulfanylpropanal
CID 166931413

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione?
The IUPAC name of 3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione (CID 142623303) is 3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione.
What is the SMILES notation for 3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione?
The canonical SMILES for 3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione is C=C/C=C(\N=C)SC1CCC(=O)NC1=O.
What is the InChIKey of 3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione?
The InChIKey is XFWPEVUXWSWDAZ-RUDMXATFSA-N. The full InChI is InChI=1S/C10H12N2O2S/c1-3-4-9(11-2)15-7-5-6-8(13)12-10(7)14/h3-4,7H,1-2,5-6H2,(H,12,13,14)/b9-4+.
What are the key properties of 3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione?
3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione has a molecular weight of 224.28 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-(methylideneamino)buta-1,3-dienyl]sulfanylpiperidine-2,6-dione is sourced from PubChem (CID 142623303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).