5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione

C7H10N2O3S — CID 130008674

IUPAC5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione
SMILESCCS(C)=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H10N2O3S/c1-3-13(2)4-5(10)8-7(12)9-6(4)11/h3H2,1-2H3,(H2,8,9,10,11,12)
InChIKeyPKRNCHFOIUUHQC-UHFFFAOYSA-N
MW202.23 g/mol
LogP-0.56
Rot. Bonds1

About 5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione

5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 130008674) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is 5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione
PubChem CID130008674
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Name5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione
SMILESCCS(C)=C1C(=O)NC(=O)NC1=O
InChIInChI=1S/C7H10N2O3S/c1-3-13(2)4-5(10)8-7(12)9-6(4)11/h3H2,1-2H3,(H2,8,9,10,11,12)
InChIKeyPKRNCHFOIUUHQC-UHFFFAOYSA-N
XLogP-0.56
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione (CID 130008674) is 5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione is CCS(C)=C1C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is PKRNCHFOIUUHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-3-13(2)4-5(10)8-7(12)9-6(4)11/h3H2,1-2H3,(H2,8,9,10,11,12).
What are the key properties of 5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione?
5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 202.23 g/mol, XLogP of -0.56, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(methyl)-λ4-sulfanylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 130008674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).