1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H25N3O4S — CID 1275837

IUPAC1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(N3CCOCC3)cc2OC)C(=O)N(CC)C1=S
InChIInChI=1S/C20H25N3O4S/c1-4-22-18(24)16(19(25)23(5-2)20(22)28)12-14-6-7-15(13-17(14)26-3)21-8-10-27-11-9-21/h6-7,12-13H,4-5,8-11H2,1-3H3
InChIKeyPIGUUCFAPMXBAZ-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.91
Rot. Bonds5

About 1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1275837) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is 1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1275837
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Name1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN1C(=O)C(=Cc2ccc(N3CCOCC3)cc2OC)C(=O)N(CC)C1=S
InChIInChI=1S/C20H25N3O4S/c1-4-22-18(24)16(19(25)23(5-2)20(22)28)12-14-6-7-15(13-17(14)26-3)21-8-10-27-11-9-21/h6-7,12-13H,4-5,8-11H2,1-3H3
InChIKeyPIGUUCFAPMXBAZ-UHFFFAOYSA-N
XLogP1.91
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1275837) is 1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN1C(=O)C(=Cc2ccc(N3CCOCC3)cc2OC)C(=O)N(CC)C1=S.
What is the InChIKey of 1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PIGUUCFAPMXBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-4-22-18(24)16(19(25)23(5-2)20(22)28)12-14-6-7-15(13-17(14)26-3)21-8-10-27-11-9-21/h6-7,12-13H,4-5,8-11H2,1-3H3.
What are the key properties of 1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 403.50 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-5-[(2-methoxy-4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1275837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).