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

C10H13N3O3S — CID 21234971

IUPAC5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=C1C(=O)NC(=S)NC1=O)N1CCOCC1
InChIInChI=1S/C10H13N3O3S/c1-6(13-2-4-16-5-3-13)7-8(14)11-10(17)12-9(7)15/h2-5H2,1H3,(H2,11,12,14,15,17)
InChIKeyWUDVGIZMDVIZAS-UHFFFAOYSA-N
MW255.30 g/mol
LogP-0.88
Rot. Bonds1

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

5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21234971) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID21234971
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(=C1C(=O)NC(=S)NC1=O)N1CCOCC1
InChIInChI=1S/C10H13N3O3S/c1-6(13-2-4-16-5-3-13)7-8(14)11-10(17)12-9(7)15/h2-5H2,1H3,(H2,11,12,14,15,17)
InChIKeyWUDVGIZMDVIZAS-UHFFFAOYSA-N
XLogP-0.88
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21234971) is 5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(=C1C(=O)NC(=S)NC1=O)N1CCOCC1.
What is the InChIKey of 5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is WUDVGIZMDVIZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-6(13-2-4-16-5-3-13)7-8(14)11-10(17)12-9(7)15/h2-5H2,1H3,(H2,11,12,14,15,17).
What are the key properties of 5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 255.30 g/mol, XLogP of -0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-morpholin-4-ylethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21234971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).