1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione

C11H18N2O5S — CID 112600923

IUPAC1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(C(C)CS(C)(=O)=O)C1=O
InChIInChI=1S/C11H18N2O5S/c1-4-5-8-9(14)12-11(16)13(10(8)15)7(2)6-19(3,17)18/h7-8H,4-6H2,1-3H3,(H,12,14,16)
InChIKeyBOAHGKMYHHGWDI-UHFFFAOYSA-N
MW290.34 g/mol
LogP-0.09
Rot. Bonds5

About 1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione

1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione (PubChem CID 112600923) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is 1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione
PubChem CID112600923
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione
SMILESCCCC1C(=O)NC(=O)N(C(C)CS(C)(=O)=O)C1=O
InChIInChI=1S/C11H18N2O5S/c1-4-5-8-9(14)12-11(16)13(10(8)15)7(2)6-19(3,17)18/h7-8H,4-6H2,1-3H3,(H,12,14,16)
InChIKeyBOAHGKMYHHGWDI-UHFFFAOYSA-N
XLogP-0.09
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpentan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 112599238
1-(1-cyclopropylethyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 112599308
methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate
CID 115947465
1-[1-(4-chlorophenyl)ethyl]-5-propyl-1,3-diazinane-2,4,6-trione
CID 115947305
1-(1-cyclohexylpropyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115948017
3-(1-methylsulfonylpropan-2-yl)-2-propan-2-yl-5-propylimidazolidin-4-one
CID 83264436
5-butan-2-yl-3-(1-methylsulfonylpropan-2-yl)-2-propylimidazolidin-4-one
CID 83262835
1-hexan-2-yl-5-propan-2-yl-1,3-diazinane-2,4,6-trione
CID 112600366
5-butyl-2-methyl-3-(1-methylsulfonylpropan-2-yl)imidazolidin-4-one
CID 83264830
1-(3,4-dimethylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115945885
1-(2-cyclopropylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 114112529
3,3-diethyl-6-methyl-1-(1-methylsulfonylpropan-2-yl)piperazine-2,5-dione
CID 64973042

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione (CID 112600923) is 1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione is CCCC1C(=O)NC(=O)N(C(C)CS(C)(=O)=O)C1=O.
What is the InChIKey of 1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione?
The InChIKey is BOAHGKMYHHGWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-4-5-8-9(14)12-11(16)13(10(8)15)7(2)6-19(3,17)18/h7-8H,4-6H2,1-3H3,(H,12,14,16).
What are the key properties of 1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione?
1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione has a molecular weight of 290.34 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylsulfonylpropan-2-yl)-5-propyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 112600923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).