5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione

C8H12N2O2S — CID 3034182

IUPAC5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione
SMILESCCC1(CC)C(=O)NC(=O)NC1=S
InChIInChI=1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(12)10-6(8)13/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyKUMCLYGZVRXJMG-UHFFFAOYSA-N
MW200.26 g/mol
LogP0.96
Rot. Bonds2

About 5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione

5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione (PubChem CID 3034182) has the molecular formula C8H12N2O2S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione
PubChem CID3034182
Molecular FormulaC8H12N2O2S
Molecular Weight200.26 g/mol
Exact Mass200.06
IUPAC Name5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione
SMILESCCC1(CC)C(=O)NC(=O)NC1=S
InChIInChI=1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(12)10-6(8)13/h3-4H2,1-2H3,(H2,9,10,11,12,13)
InChIKeyKUMCLYGZVRXJMG-UHFFFAOYSA-N
XLogP0.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione?
The IUPAC name of 5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione (CID 3034182) is 5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione.
What is the SMILES notation for 5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione?
The canonical SMILES for 5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione is CCC1(CC)C(=O)NC(=O)NC1=S.
What is the InChIKey of 5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione?
The InChIKey is KUMCLYGZVRXJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(12)10-6(8)13/h3-4H2,1-2H3,(H2,9,10,11,12,13).
What are the key properties of 5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione?
5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione has a molecular weight of 200.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-6-sulfanylidene-1,3-diazinane-2,4-dione is sourced from PubChem (CID 3034182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).