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

C15H18N2O3S — CID 61238288

IUPAC2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide
SMILESCC1CC(=O)N(CCOc2ccc(CC(N)=S)cc2)C1=O
InChIInChI=1S/C15H18N2O3S/c1-10-8-14(18)17(15(10)19)6-7-20-12-4-2-11(3-5-12)9-13(16)21/h2-5,10H,6-9H2,1H3,(H2,16,21)
InChIKeyMNDNFYOATPICQU-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.29
Rot. Bonds6

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

2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide (PubChem CID 61238288) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide
PubChem CID61238288
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide
SMILESCC1CC(=O)N(CCOc2ccc(CC(N)=S)cc2)C1=O
InChIInChI=1S/C15H18N2O3S/c1-10-8-14(18)17(15(10)19)6-7-20-12-4-2-11(3-5-12)9-13(16)21/h2-5,10H,6-9H2,1H3,(H2,16,21)
InChIKeyMNDNFYOATPICQU-UHFFFAOYSA-N
XLogP1.29
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.29
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-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide (CID 61238288) is 2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide is CC1CC(=O)N(CCOc2ccc(CC(N)=S)cc2)C1=O.
What is the InChIKey of 2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide?
The InChIKey is MNDNFYOATPICQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-10-8-14(18)17(15(10)19)6-7-20-12-4-2-11(3-5-12)9-13(16)21/h2-5,10H,6-9H2,1H3,(H2,16,21).
What are the key properties of 2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide?
2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide has a molecular weight of 306.39 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]ethanethioamide is sourced from PubChem (CID 61238288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).