5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione

C10H16N2O3S — CID 70426642

IUPAC5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC(C)SC1C(=O)NC(=O)N(CC)C1=O
InChIInChI=1S/C10H16N2O3S/c1-4-6(3)16-7-8(13)11-10(15)12(5-2)9(7)14/h6-7H,4-5H2,1-3H3,(H,11,13,15)
InChIKeyCOXOUNDHLYFLCR-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.99
Rot. Bonds4

About 5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione

5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione (PubChem CID 70426642) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione
PubChem CID70426642
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione
SMILESCCC(C)SC1C(=O)NC(=O)N(CC)C1=O
InChIInChI=1S/C10H16N2O3S/c1-4-6(3)16-7-8(13)11-10(15)12(5-2)9(7)14/h6-7H,4-5H2,1-3H3,(H,11,13,15)
InChIKeyCOXOUNDHLYFLCR-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione (CID 70426642) is 5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione is CCC(C)SC1C(=O)NC(=O)N(CC)C1=O.
What is the InChIKey of 5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is COXOUNDHLYFLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-4-6(3)16-7-8(13)11-10(15)12(5-2)9(7)14/h6-7H,4-5H2,1-3H3,(H,11,13,15).
What are the key properties of 5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione?
5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 244.32 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-ylsulfanyl-1-ethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 70426642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).