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

C10H14N2O2S — CID 22956742

IUPAC1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC=C1C(=O)N(CC)C(=S)N(CC)C1=O
InChIInChI=1S/C10H14N2O2S/c1-4-7-8(13)11(5-2)10(15)12(6-3)9(7)14/h4H,5-6H2,1-3H3
InChIKeyHGQHTNONLHGYSL-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.93
Rot. Bonds2

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

1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 22956742) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID22956742
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC=C1C(=O)N(CC)C(=S)N(CC)C1=O
InChIInChI=1S/C10H14N2O2S/c1-4-7-8(13)11(5-2)10(15)12(6-3)9(7)14/h4H,5-6H2,1-3H3
InChIKeyHGQHTNONLHGYSL-UHFFFAOYSA-N
XLogP0.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 22956742) is 1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione is CC=C1C(=O)N(CC)C(=S)N(CC)C1=O.
What is the InChIKey of 1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HGQHTNONLHGYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-4-7-8(13)11(5-2)10(15)12(6-3)9(7)14/h4H,5-6H2,1-3H3.
What are the key properties of 1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 226.30 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-ethylidene-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 22956742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).