3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide

C11H18N2O3S — CID 135303696

IUPAC3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide
SMILESCSCCNC(=O)CCN1C(=O)CC(C)C1=O
InChIInChI=1S/C11H18N2O3S/c1-8-7-10(15)13(11(8)16)5-3-9(14)12-4-6-17-2/h8H,3-7H2,1-2H3,(H,12,14)
InChIKeyITVBENMTLBDWHU-UHFFFAOYSA-N
MW258.34 g/mol
LogP0.25
Rot. Bonds6

About 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide

3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide (PubChem CID 135303696) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide.

Molecular Properties

Compound Name3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide
PubChem CID135303696
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide
SMILESCSCCNC(=O)CCN1C(=O)CC(C)C1=O
InChIInChI=1S/C11H18N2O3S/c1-8-7-10(15)13(11(8)16)5-3-9(14)12-4-6-17-2/h8H,3-7H2,1-2H3,(H,12,14)
InChIKeyITVBENMTLBDWHU-UHFFFAOYSA-N
XLogP0.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3245780
3-[(2-Aminoethyl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
CID 43638417
3-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-methylpropanamide
CID 134840045
[1-[3-(Cyclopropylmethylamino)-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl] thiohypofluorite
CID 174244386
3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide
CID 139030455
3-(2,5-dioxopyrrolidin-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]propanamide
CID 47042757
1-tert-butyl-5-oxo-N-{2-[(trifluoromethyl)thio]ethyl}pyrrolidine-3-carboxamide
CID 131910000
N,1-bis(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 4625750
N-butyl-5-oxothiolane-3-carboxamide
CID 15029726
N,1-dibutyl-5-oxopyrrolidine-3-carboxamide
CID 17082476
1-butyl-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 17082579
N,1-diethyl-5-oxopyrrolidine-3-carboxamide
CID 17230120

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide?
The IUPAC name of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide (CID 135303696) is 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide.
What is the SMILES notation for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide?
The canonical SMILES for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide is CSCCNC(=O)CCN1C(=O)CC(C)C1=O.
What is the InChIKey of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide?
The InChIKey is ITVBENMTLBDWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-8-7-10(15)13(11(8)16)5-3-9(14)12-4-6-17-2/h8H,3-7H2,1-2H3,(H,12,14).
What are the key properties of 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide?
3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide has a molecular weight of 258.34 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methylsulfanylethyl)propanamide is sourced from PubChem (CID 135303696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).