5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H20N2O4S — CID 2940043

IUPAC5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc2ccc(OCC)c(C=C3C(=O)NC(=S)N(C)C3=O)c2c1
InChIInChI=1S/C20H20N2O4S/c1-4-25-13-8-6-12-7-9-17(26-5-2)15(14(12)10-13)11-16-18(23)21-20(27)22(3)19(16)24/h6-11H,4-5H2,1-3H3,(H,21,23,27)
InChIKeyDRHNGXDZWNGQKI-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.89
Rot. Bonds5

About 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2940043) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2940043
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCOc1ccc2ccc(OCC)c(C=C3C(=O)NC(=S)N(C)C3=O)c2c1
InChIInChI=1S/C20H20N2O4S/c1-4-25-13-8-6-12-7-9-17(26-5-2)15(14(12)10-13)11-16-18(23)21-20(27)22(3)19(16)24/h6-11H,4-5H2,1-3H3,(H,21,23,27)
InChIKeyDRHNGXDZWNGQKI-UHFFFAOYSA-N
XLogP2.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.89
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-ethoxynaphthalen-1-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359626
(5Z)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1238668
(5E)-1-(3,5-dimethylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126016129
(5E)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214614
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-3-phenyl-2-sulfanylideneimidazolidin-4-one
CID 126049522
(5E)-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21214148
(5E)-1-(3-chloro-2-methylphenyl)-5-[(2-ethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126112197
(5E)-5-[(2,4-diethoxyphenyl)methylidene]-1-(2,3-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126130159
(5E)-1-(3,4-dichlorophenyl)-5-[(2,7-dimethoxynaphthalen-1-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40988848
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2280291
(5Z)-5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-3-(2-methylpropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126040432
1-(4-bromophenyl)-5-[(2,4-diethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1344276

Frequently Asked Questions

What is the IUPAC name of 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2940043) is 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CCOc1ccc2ccc(OCC)c(C=C3C(=O)NC(=S)N(C)C3=O)c2c1.
What is the InChIKey of 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DRHNGXDZWNGQKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-4-25-13-8-6-12-7-9-17(26-5-2)15(14(12)10-13)11-16-18(23)21-20(27)22(3)19(16)24/h6-11H,4-5H2,1-3H3,(H,21,23,27).
What are the key properties of 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 384.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,7-diethoxynaphthalen-1-yl)methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2940043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).