5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C16H16N2O4S — CID 2879730

IUPAC5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cccc(OC)c2OC)C(=O)NC1=S
InChIInChI=1S/C16H16N2O4S/c1-4-8-18-15(20)11(14(19)17-16(18)23)9-10-6-5-7-12(21-2)13(10)22-3/h4-7,9H,1,8H2,2-3H3,(H,17,19,23)
InChIKeyKXWRNWOGZMGZGX-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.52
Rot. Bonds5

About 5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2879730) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2879730
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=Cc2cccc(OC)c2OC)C(=O)NC1=S
InChIInChI=1S/C16H16N2O4S/c1-4-8-18-15(20)11(14(19)17-16(18)23)9-10-6-5-7-12(21-2)13(10)22-3/h4-7,9H,1,8H2,2-3H3,(H,17,19,23)
InChIKeyKXWRNWOGZMGZGX-UHFFFAOYSA-N
XLogP1.52
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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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Related Compounds

5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
5-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91437864
(5E)-5-[(5-bromo-2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1020309
5-[(2-ethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879516
(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126148692
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358679
5-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
5-[(2,3-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356775
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
5-[(3-fluoro-2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91048579
5-[(2-methoxyphenyl)methylidene]-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
CID 4076405
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126100605

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2879730) is 5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=Cc2cccc(OC)c2OC)C(=O)NC1=S.
What is the InChIKey of 5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KXWRNWOGZMGZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-4-8-18-15(20)11(14(19)17-16(18)23)9-10-6-5-7-12(21-2)13(10)22-3/h4-7,9H,1,8H2,2-3H3,(H,17,19,23).
What are the key properties of 5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 332.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2879730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).