1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione

C11H8ClNO2S — CID 134092779

IUPAC1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11(16)13-9(14)5-6-10(13)15/h1-4H,5-6H2
InChIKeyVEOOAUICRPPXTD-UHFFFAOYSA-N
MW253.71 g/mol
LogP2.16
Rot. Bonds1

About 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione

1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione (PubChem CID 134092779) has the molecular formula C11H8ClNO2S and a molecular weight of 253.71 g/mol. Its IUPAC name is 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione
PubChem CID134092779
Molecular FormulaC11H8ClNO2S
Molecular Weight253.71 g/mol
Exact Mass253.00
IUPAC Name1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C(=S)c1ccc(Cl)cc1
InChIInChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11(16)13-9(14)5-6-10(13)15/h1-4H,5-6H2
InChIKeyVEOOAUICRPPXTD-UHFFFAOYSA-N
XLogP2.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 52.16
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-chlorophenyl)-piperidin-1-ylmethanethione
CID 617434
1-[4-(4-chlorobenzenecarbothioyl)piperazin-1-yl]ethanone
CID 2918695
N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134113920
N-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134113903
1-(4-chlorophenyl)-5-sulfanylidenepyrrolidin-2-one
CID 71437683
(E)-1,2-bis(4-chlorophenyl)ethene-1,2-dithiol
CID 101018252
1-(4-fluorobenzoyl)pyrrolidine-2,5-dione
CID 790945
4-[1-(4-chlorophenyl)ethylidene]piperidine
CID 86704303
(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 975323
(4-chlorophenyl)methyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204282
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
CID 134010109
(4-benzylpiperazin-4-ium-1-yl)-(4-chlorophenyl)methanethione
CID 7446558

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione (CID 134092779) is 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione is O=C1CCC(=O)N1C(=S)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione?
The InChIKey is VEOOAUICRPPXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClNO2S/c12-8-3-1-7(2-4-8)11(16)13-9(14)5-6-10(13)15/h1-4H,5-6H2.
What are the key properties of 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione?
1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione has a molecular weight of 253.71 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobenzenecarbothioyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 134092779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).