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

C25H28N2O3S — CID 1331405

IUPAC1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C)c(C=C2C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1C(C)C
InChIInChI=1S/C25H28N2O3S/c1-7-30-22-11-17(6)18(12-20(22)14(2)3)13-21-23(28)26-25(31)27(24(21)29)19-9-15(4)8-16(5)10-19/h8-14H,7H2,1-6H3,(H,26,28,31)
InChIKeyMGEOMSKIRNRPFF-UHFFFAOYSA-N
MW436.58 g/mol
LogP4.97
Rot. Bonds5

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

1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1331405) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1331405
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Name1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1cc(C)c(C=C2C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1C(C)C
InChIInChI=1S/C25H28N2O3S/c1-7-30-22-11-17(6)18(12-20(22)14(2)3)13-21-23(28)26-25(31)27(24(21)29)19-9-15(4)8-16(5)10-19/h8-14H,7H2,1-6H3,(H,26,28,31)
InChIKeyMGEOMSKIRNRPFF-UHFFFAOYSA-N
XLogP4.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 54.97
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

5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3450150
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
(5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126021100
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2173848
5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2290640
(5E)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016720
(5E)-1-(3,5-dimethylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016129
(2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate
CID 2245628
(5Z)-1-(3,5-dimethylphenyl)-5-[(1,2,2,4,7-pentamethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50864600
(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152522
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237163
(5E)-1-(3,5-dimethylphenyl)-5-[[(4R)-1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124649310

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1331405) is 1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1cc(C)c(C=C2C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc1C(C)C.
What is the InChIKey of 1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MGEOMSKIRNRPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-7-30-22-11-17(6)18(12-20(22)14(2)3)13-21-23(28)26-25(31)27(24(21)29)19-9-15(4)8-16(5)10-19/h8-14H,7H2,1-6H3,(H,26,28,31).
What are the key properties of 1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 436.58 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1331405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).