1-ethylsulfanyl-1,3-diazinane-2,4,6-trione

C6H8N2O3S — CID 89407430

IUPAC1-ethylsulfanyl-1,3-diazinane-2,4,6-trione
SMILESCCSN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C6H8N2O3S/c1-2-12-8-5(10)3-4(9)7-6(8)11/h2-3H2,1H3,(H,7,9,11)
InChIKeyJGDNGCFWYXEOOU-UHFFFAOYSA-N
MW188.21 g/mol
LogP0.12
Rot. Bonds2

About 1-ethylsulfanyl-1,3-diazinane-2,4,6-trione

1-ethylsulfanyl-1,3-diazinane-2,4,6-trione (PubChem CID 89407430) has the molecular formula C6H8N2O3S and a molecular weight of 188.21 g/mol. Its IUPAC name is 1-ethylsulfanyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-ethylsulfanyl-1,3-diazinane-2,4,6-trione
PubChem CID89407430
Molecular FormulaC6H8N2O3S
Molecular Weight188.21 g/mol
Exact Mass188.03
IUPAC Name1-ethylsulfanyl-1,3-diazinane-2,4,6-trione
SMILESCCSN1C(=O)CC(=O)NC1=O
InChIInChI=1S/C6H8N2O3S/c1-2-12-8-5(10)3-4(9)7-6(8)11/h2-3H2,1H3,(H,7,9,11)
InChIKeyJGDNGCFWYXEOOU-UHFFFAOYSA-N
XLogP0.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.21
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-ethylsulfanyl-1,3-diazinane-2,4,6-trione (CID 89407430) is 1-ethylsulfanyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-ethylsulfanyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-ethylsulfanyl-1,3-diazinane-2,4,6-trione is CCSN1C(=O)CC(=O)NC1=O.
What is the InChIKey of 1-ethylsulfanyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JGDNGCFWYXEOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3S/c1-2-12-8-5(10)3-4(9)7-6(8)11/h2-3H2,1H3,(H,7,9,11).
What are the key properties of 1-ethylsulfanyl-1,3-diazinane-2,4,6-trione?
1-ethylsulfanyl-1,3-diazinane-2,4,6-trione has a molecular weight of 188.21 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 89407430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).