(5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C25H22N2O3S — CID 126021100

IUPAC(5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c2ccccc12
InChIInChI=1S/C25H22N2O3S/c1-4-30-22-10-9-17(19-7-5-6-8-20(19)22)14-21-23(28)26-25(31)27(24(21)29)18-12-15(2)11-16(3)13-18/h5-14H,4H2,1-3H3,(H,26,28,31)/b21-14+
InChIKeyPYMIUPHCBXLNMH-KGENOOAVSA-N
MW430.53 g/mol
LogP4.69
Rot. Bonds4

About (5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126021100) has the molecular formula C25H22N2O3S and a molecular weight of 430.53 g/mol. Its IUPAC name is (5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126021100
Molecular FormulaC25H22N2O3S
Molecular Weight430.53 g/mol
Exact Mass430.14
IUPAC Name(5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c2ccccc12
InChIInChI=1S/C25H22N2O3S/c1-4-30-22-10-9-17(19-7-5-6-8-20(19)22)14-21-23(28)26-25(31)27(24(21)29)18-12-15(2)11-16(3)13-18/h5-14H,4H2,1-3H3,(H,26,28,31)/b21-14+
InChIKeyPYMIUPHCBXLNMH-KGENOOAVSA-N
XLogP4.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.69
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

(5E)-1-(3,5-dimethylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016129
1-(3,5-dimethylphenyl)-5-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1331405
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2173848
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1238668
(5E)-5-[(2-ethoxyphenyl)methylidene]-1-(3-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1235568
(5E)-1-(2,4-dimethylphenyl)-5-[(2-ethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126152522
(2S)-2-[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-ethoxyphenoxy]propanoate
CID 2245628
(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
5-[(4-methoxynaphthalen-1-yl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1353448
1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344276
1-(3,5-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1329383
2-[3-[[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 3491789

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126021100) is (5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c2ccccc12.
What is the InChIKey of (5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PYMIUPHCBXLNMH-KGENOOAVSA-N. The full InChI is InChI=1S/C25H22N2O3S/c1-4-30-22-10-9-17(19-7-5-6-8-20(19)22)14-21-23(28)26-25(31)27(24(21)29)18-12-15(2)11-16(3)13-18/h5-14H,4H2,1-3H3,(H,26,28,31)/b21-14+.
What are the key properties of (5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 430.53 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3,5-dimethylphenyl)-5-[(4-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126021100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).