5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione

C10H16N2O3S — CID 545007

IUPAC5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(CSC)C1=O
InChIInChI=1S/C10H16N2O3S/c1-4-10(5-2)7(13)11-9(15)12(6-16-3)8(10)14/h4-6H2,1-3H3,(H,11,13,15)
InChIKeyQVXZMYYMGSYWEH-UHFFFAOYSA-N
MW244.32 g/mol
LogP1.19
Rot. Bonds4

About 5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione

5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 545007) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
PubChem CID545007
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione
SMILESCCC1(CC)C(=O)NC(=O)N(CSC)C1=O
InChIInChI=1S/C10H16N2O3S/c1-4-10(5-2)7(13)11-9(15)12(6-16-3)8(10)14/h4-6H2,1-3H3,(H,11,13,15)
InChIKeyQVXZMYYMGSYWEH-UHFFFAOYSA-N
XLogP1.19
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione (CID 545007) is 5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione is CCC1(CC)C(=O)NC(=O)N(CSC)C1=O.
What is the InChIKey of 5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QVXZMYYMGSYWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-4-10(5-2)7(13)11-9(15)12(6-16-3)8(10)14/h4-6H2,1-3H3,(H,11,13,15).
What are the key properties of 5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione?
5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 244.32 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-1-(methylsulfanylmethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 545007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).