1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C21H19BrN2O4S — CID 1344276

IUPAC1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(OCC)c1
InChIInChI=1S/C21H19BrN2O4S/c1-3-27-16-10-5-13(18(12-16)28-4-2)11-17-19(25)23-21(29)24(20(17)26)15-8-6-14(22)7-9-15/h5-12H,3-4H2,1-2H3,(H,23,25,29)
InChIKeyFTVRVQSCJVQRIA-UHFFFAOYSA-N
MW475.36 g/mol
LogP4.08
Rot. Bonds6

About 1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1344276) has the molecular formula C21H19BrN2O4S and a molecular weight of 475.36 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1344276
Molecular FormulaC21H19BrN2O4S
Molecular Weight475.36 g/mol
Exact Mass474.02
IUPAC Name1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(OCC)c1
InChIInChI=1S/C21H19BrN2O4S/c1-3-27-16-10-5-13(18(12-16)28-4-2)11-17-19(25)23-21(29)24(20(17)26)15-8-6-14(22)7-9-15/h5-12H,3-4H2,1-2H3,(H,23,25,29)
InChIKeyFTVRVQSCJVQRIA-UHFFFAOYSA-N
XLogP4.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.36
LogP ≤ 54.08
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

3-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2904452
(5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126130159
1-(4-bromophenyl)-5-[(2,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2894238
3-(4-chlorophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 2904255
4-[(5E)-5-[(5-bromo-2,4-diethoxyphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126195890
(5Z)-1-(4-bromophenyl)-5-[(7-methoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59122721
5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1020242
(5Z)-5-[(2,4-diethoxyphenyl)methylidene]-3-(3,4-dimethylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1020243
(2R)-2-[2-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126198873
5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6615696
(5E)-1-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126193450
(5Z)-5-[(5-bromo-2-ethoxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 1489885

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1344276) is 1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(C=C2C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)c(OCC)c1.
What is the InChIKey of 1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FTVRVQSCJVQRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O4S/c1-3-27-16-10-5-13(18(12-16)28-4-2)11-17-19(25)23-21(29)24(20(17)26)15-8-6-14(22)7-9-15/h5-12H,3-4H2,1-2H3,(H,23,25,29).
What are the key properties of 1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 475.36 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1344276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).