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

C21H19BrN2O4S — CID 4027046

IUPAC5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)cc3Br)C(=O)NC2=S)cc1
InChIInChI=1S/C21H19BrN2O4S/c1-4-12-5-7-14(8-6-12)24-20(26)15(19(25)23-21(24)29)9-13-10-17(27-2)18(28-3)11-16(13)22/h5-11H,4H2,1-3H3,(H,23,25,29)
InChIKeyFELLNYIMYPBXAO-UHFFFAOYSA-N
MW475.36 g/mol
LogP3.86
Rot. Bonds5

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

5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 4027046) has the molecular formula C21H19BrN2O4S and a molecular weight of 475.36 g/mol. Its IUPAC name is 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID4027046
Molecular FormulaC21H19BrN2O4S
Molecular Weight475.36 g/mol
Exact Mass474.02
IUPAC Name5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)cc3Br)C(=O)NC2=S)cc1
InChIInChI=1S/C21H19BrN2O4S/c1-4-12-5-7-14(8-6-12)24-20(26)15(19(25)23-21(24)29)9-13-10-17(27-2)18(28-3)11-16(13)22/h5-11H,4H2,1-3H3,(H,23,25,29)
InChIKeyFELLNYIMYPBXAO-UHFFFAOYSA-N
XLogP3.86
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 53.86
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': '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

(5E)-5-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126381758
(5E)-5-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126380156
(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126392193
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126229543
1-(4-ethylphenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1301201
(5E)-5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028299
(5E)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126107747
(5E)-5-[[2-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383205
(5E)-1-(4-methoxyphenyl)-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 2180266
1-(4-ethylphenyl)-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358663
(5E)-5-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 98095885
(5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383586

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 4027046) is 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)C(=Cc3cc(OC)c(OC)cc3Br)C(=O)NC2=S)cc1.
What is the InChIKey of 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FELLNYIMYPBXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4S/c1-4-12-5-7-14(8-6-12)24-20(26)15(19(25)23-21(24)29)9-13-10-17(27-2)18(28-3)11-16(13)22/h5-11H,4H2,1-3H3,(H,23,25,29).
What are the key properties of 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 475.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 4027046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).