2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide

C14H16N2O3S — CID 107468678

IUPAC2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C14H16N2O3S/c1-14(2)7-10(17)16(13(14)18)11-8(12(15)20)5-4-6-9(11)19-3/h4-6H,7H2,1-3H3,(H2,15,20)
InChIKeyIDYNARRKKGGXQK-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.62
Rot. Bonds3

About 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide

2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide (PubChem CID 107468678) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide
PubChem CID107468678
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide
SMILESCOc1cccc(C(N)=S)c1N1C(=O)CC(C)(C)C1=O
InChIInChI=1S/C14H16N2O3S/c1-14(2)7-10(17)16(13(14)18)11-8(12(15)20)5-4-6-9(11)19-3/h4-6H,7H2,1-3H3,(H2,15,20)
InChIKeyIDYNARRKKGGXQK-UHFFFAOYSA-N
XLogP1.62
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide?
The IUPAC name of 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide (CID 107468678) is 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide is COc1cccc(C(N)=S)c1N1C(=O)CC(C)(C)C1=O.
What is the InChIKey of 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide?
The InChIKey is IDYNARRKKGGXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-14(2)7-10(17)16(13(14)18)11-8(12(15)20)5-4-6-9(11)19-3/h4-6H,7H2,1-3H3,(H2,15,20).
What are the key properties of 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide?
2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide has a molecular weight of 292.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 107468678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).