N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide

C13H14N2O4S — CID 134121134

IUPACN-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2C(=O)CCC2=O)c(OC)c1
InChIInChI=1S/C13H14N2O4S/c1-18-8-3-4-9(10(7-8)19-2)14-13(20)15-11(16)5-6-12(15)17/h3-4,7H,5-6H2,1-2H3,(H,14,20)
InChIKeyQPJKAFLTWCZDGV-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.55
Rot. Bonds3

About N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide

N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide (PubChem CID 134121134) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
PubChem CID134121134
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC NameN-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2C(=O)CCC2=O)c(OC)c1
InChIInChI=1S/C13H14N2O4S/c1-18-8-3-4-9(10(7-8)19-2)14-13(20)15-11(16)5-6-12(15)17/h3-4,7H,5-6H2,1-2H3,(H,14,20)
InChIKeyQPJKAFLTWCZDGV-UHFFFAOYSA-N
XLogP1.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(2,4-dimethoxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 2917650
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3534553
N-(2,4-dimethoxyphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111322
N-(2,4-dimethoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 3710239
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993
1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524
1-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 5104472
1-(2,4-dimethoxyphenyl)-3-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]thiourea
CID 100709852
2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2148321
N-(2,4-dimethoxyphenyl)-2-methylprop-2-enamide
CID 101065891

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide (CID 134121134) is N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide is COc1ccc(NC(=S)N2C(=O)CCC2=O)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
The InChIKey is QPJKAFLTWCZDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-18-8-3-4-9(10(7-8)19-2)14-13(20)15-11(16)5-6-12(15)17/h3-4,7H,5-6H2,1-2H3,(H,14,20).
What are the key properties of N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide has a molecular weight of 294.33 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidine-1-carbothioamide is sourced from PubChem (CID 134121134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).