5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H28N2O3S — CID 3450150

IUPAC5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C)c(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1C(C)C
InChIInChI=1S/C25H28N2O3S/c1-6-17-8-10-19(11-9-17)27-24(29)21(23(28)26-25(27)31)14-18-13-20(15(3)4)22(30-7-2)12-16(18)5/h8-15H,6-7H2,1-5H3,(H,26,28,31)
InChIKeyKDTDMPIRALKKMG-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.91
Rot. Bonds6

About 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3450150) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3450150
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C)c(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1C(C)C
InChIInChI=1S/C25H28N2O3S/c1-6-17-8-10-19(11-9-17)27-24(29)21(23(28)26-25(27)31)14-18-13-20(15(3)4)22(30-7-2)12-16(18)5/h8-15H,6-7H2,1-5H3,(H,26,28,31)
InChIKeyKDTDMPIRALKKMG-UHFFFAOYSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1331405
3-[5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4559219
5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256
5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4647110
(2S)-2-[2-ethoxy-4-[(Z)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 2244025
5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2290640
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4027046
5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6814047
1-(4-ethylphenyl)-5-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3452254
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237163
(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
(5Z)-1-(4-ethylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857075

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3450150) is 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(C)c(C=C2C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc1C(C)C.
What is the InChIKey of 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KDTDMPIRALKKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-6-17-8-10-19(11-9-17)27-24(29)21(23(28)26-25(27)31)14-18-13-20(15(3)4)22(30-7-2)12-16(18)5/h8-15H,6-7H2,1-5H3,(H,26,28,31).
What are the key properties of 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 436.58 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3450150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).