1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C13H19N3O3S — CID 951924

IUPAC1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=CN2CCOCC2)C(=O)N(CC)C1=S
InChIInChI=1S/C13H19N3O3S/c1-3-15-11(17)10(9-14-5-7-19-8-6-14)12(18)16(4-2)13(15)20/h9H,3-8H2,1-2H3
InChIKeyGZFMYLRLLGNQOL-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.20
Rot. Bonds3

About 1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 951924) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID951924
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=CN2CCOCC2)C(=O)N(CC)C1=S
InChIInChI=1S/C13H19N3O3S/c1-3-15-11(17)10(9-14-5-7-19-8-6-14)12(18)16(4-2)13(15)20/h9H,3-8H2,1-2H3
InChIKeyGZFMYLRLLGNQOL-UHFFFAOYSA-N
XLogP0.20
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 951924) is 1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=CN2CCOCC2)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GZFMYLRLLGNQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-3-15-11(17)10(9-14-5-7-19-8-6-14)12(18)16(4-2)13(15)20/h9H,3-8H2,1-2H3.
What are the key properties of 1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 297.38 g/mol, XLogP of 0.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-(morpholin-4-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 951924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).