1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione

C12H22N2O2S — CID 113472748

IUPAC1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(NC(C)CSC)C1=O
InChIInChI=1S/C12H22N2O2S/c1-5-9(3)14-11(15)6-10(12(14)16)13-8(2)7-17-4/h8-10,13H,5-7H2,1-4H3
InChIKeyQAJJRFGDYLJDCI-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.25
Rot. Bonds6

About 1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione

1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione (PubChem CID 113472748) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione
PubChem CID113472748
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione
SMILESCCC(C)N1C(=O)CC(NC(C)CSC)C1=O
InChIInChI=1S/C12H22N2O2S/c1-5-9(3)14-11(15)6-10(12(14)16)13-8(2)7-17-4/h8-10,13H,5-7H2,1-4H3
InChIKeyQAJJRFGDYLJDCI-UHFFFAOYSA-N
XLogP1.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(butan-2-ylamino)-1-pentan-3-ylpyrrolidine-2,5-dione
CID 43637941
2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-N-methylpropanamide
CID 54950819
methyl 2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]propanoate
CID 54960207
1-butan-2-yl-3-(2,3-dihydro-1H-inden-2-ylamino)pyrrolidine-2,5-dione
CID 107851903
1-butan-2-yl-3-[(4-methylpiperazin-1-yl)amino]pyrrolidine-2,5-dione
CID 83014747
1-butan-2-yl-3-[(1-methylcyclopentyl)amino]pyrrolidine-2,5-dione
CID 61366170
1-butan-2-yl-3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]pyrrolidine-2,5-dione
CID 61192882
1-butan-2-yl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]pyrrolidine-2,5-dione
CID 62117125
1-butan-2-yl-3-[1-(5-chlorothiophen-2-yl)ethylamino]pyrrolidine-2,5-dione
CID 61469465
1-butan-2-yl-3-(2-cyclopentylethylamino)pyrrolidine-2,5-dione
CID 54932695
1-butan-2-yl-3-(cyclohexylmethylamino)pyrrolidine-2,5-dione
CID 43638288
2-[(1-butan-2-yl-2,5-dioxopyrrolidin-3-yl)amino]-N-ethylacetamide
CID 43638316

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione?
The IUPAC name of 1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione (CID 113472748) is 1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione.
What is the SMILES notation for 1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione?
The canonical SMILES for 1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione is CCC(C)N1C(=O)CC(NC(C)CSC)C1=O.
What is the InChIKey of 1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione?
The InChIKey is QAJJRFGDYLJDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-5-9(3)14-11(15)6-10(12(14)16)13-8(2)7-17-4/h8-10,13H,5-7H2,1-4H3.
What are the key properties of 1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione?
1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione has a molecular weight of 258.39 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(1-methylsulfanylpropan-2-ylamino)pyrrolidine-2,5-dione is sourced from PubChem (CID 113472748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).