1-(benzenecarbonothioyl)piperidine-2,6-dione

C12H11NO2S — CID 121008611

IUPAC1-(benzenecarbonothioyl)piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1C(=S)c1ccccc1
InChIInChI=1S/C12H11NO2S/c14-10-7-4-8-11(15)13(10)12(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyXBBYEFULGLSRRA-UHFFFAOYSA-N
MW233.29 g/mol
LogP1.90
Rot. Bonds1

About 1-(benzenecarbonothioyl)piperidine-2,6-dione

1-(benzenecarbonothioyl)piperidine-2,6-dione (PubChem CID 121008611) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1-(benzenecarbonothioyl)piperidine-2,6-dione.

Molecular Properties

Compound Name1-(benzenecarbonothioyl)piperidine-2,6-dione
PubChem CID121008611
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name1-(benzenecarbonothioyl)piperidine-2,6-dione
SMILESO=C1CCCC(=O)N1C(=S)c1ccccc1
InChIInChI=1S/C12H11NO2S/c14-10-7-4-8-11(15)13(10)12(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2
InChIKeyXBBYEFULGLSRRA-UHFFFAOYSA-N
XLogP1.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenecarbonothioyl)morpholine-3,5-dione
CID 165356113
1-(2-fluorobenzoyl)piperidine-2,6-dione
CID 176734480
1-phenyl-2-pyrrolidin-1-yl-2-sulfanylideneethanone
CID 102205481
1-(2-oxopiperidin-1-yl)-2-phenylethane-1,2-dione
CID 14228168
1-(4-phenylbenzoyl)pyrrolidine-2,5-dione
CID 170985681
dibenzyltin(2+);bis(2,5-dioxopyrrolidine-1-carbodithioate)
CID 15970013
1-[(1R)-2-hydroxy-1-phenylethyl]piperidine-2,6-dione
CID 107863789
1-(2-nitrobenzoyl)piperidine-2,6-dione
CID 11108124
1-phenacylpyrrolidine-2,5-dione
CID 717114
S-[2-(2-oxopyrrolidin-1-yl)ethyl] benzenecarbothioate
CID 22436531
benzenecarbodithioic acid;rhenium
CID 174694582
benzenecarbodithioic acid;methane
CID 174693239

Frequently Asked Questions

What is the IUPAC name of 1-(benzenecarbonothioyl)piperidine-2,6-dione?
The IUPAC name of 1-(benzenecarbonothioyl)piperidine-2,6-dione (CID 121008611) is 1-(benzenecarbonothioyl)piperidine-2,6-dione.
What is the SMILES notation for 1-(benzenecarbonothioyl)piperidine-2,6-dione?
The canonical SMILES for 1-(benzenecarbonothioyl)piperidine-2,6-dione is O=C1CCCC(=O)N1C(=S)c1ccccc1.
What is the InChIKey of 1-(benzenecarbonothioyl)piperidine-2,6-dione?
The InChIKey is XBBYEFULGLSRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-10-7-4-8-11(15)13(10)12(16)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2.
What are the key properties of 1-(benzenecarbonothioyl)piperidine-2,6-dione?
1-(benzenecarbonothioyl)piperidine-2,6-dione has a molecular weight of 233.29 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenecarbonothioyl)piperidine-2,6-dione is sourced from PubChem (CID 121008611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).