2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide

C14H16N2O2S — CID 103500204

IUPAC2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide
SMILESCC1C(=O)N(c2ccc(CC(N)=S)cc2)C(=O)C1C
InChIInChI=1S/C14H16N2O2S/c1-8-9(2)14(18)16(13(8)17)11-5-3-10(4-6-11)7-12(15)19/h3-6,8-9H,7H2,1-2H3,(H2,15,19)
InChIKeyROCMNICENQYUCY-UHFFFAOYSA-N
MW276.36 g/mol
LogP1.66
Rot. Bonds3

About 2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide

2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide (PubChem CID 103500204) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide
PubChem CID103500204
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide
SMILESCC1C(=O)N(c2ccc(CC(N)=S)cc2)C(=O)C1C
InChIInChI=1S/C14H16N2O2S/c1-8-9(2)14(18)16(13(8)17)11-5-3-10(4-6-11)7-12(15)19/h3-6,8-9H,7H2,1-2H3,(H2,15,19)
InChIKeyROCMNICENQYUCY-UHFFFAOYSA-N
XLogP1.66
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 51.66
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide (CID 103500204) is 2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide is CC1C(=O)N(c2ccc(CC(N)=S)cc2)C(=O)C1C.
What is the InChIKey of 2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide?
The InChIKey is ROCMNICENQYUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-8-9(2)14(18)16(13(8)17)11-5-3-10(4-6-11)7-12(15)19/h3-6,8-9H,7H2,1-2H3,(H2,15,19).
What are the key properties of 2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide?
2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide has a molecular weight of 276.36 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)phenyl]ethanethioamide is sourced from PubChem (CID 103500204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).