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

C18H14N2O3S — CID 698853

IUPAC5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H14N2O3S/c21-16-15(17(22)20-18(24)19-16)10-12-6-8-14(9-7-12)23-11-13-4-2-1-3-5-13/h1-10H,11H2,(H2,19,20,21,22,24)
InChIKeyATOXNHIHPBTBSX-UHFFFAOYSA-N
MW338.39 g/mol
LogP2.18
Rot. Bonds4

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

5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 698853) has the molecular formula C18H14N2O3S and a molecular weight of 338.39 g/mol. Its IUPAC name is 5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID698853
Molecular FormulaC18H14N2O3S
Molecular Weight338.39 g/mol
Exact Mass338.07
IUPAC Name5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H14N2O3S/c21-16-15(17(22)20-18(24)19-16)10-12-6-8-14(9-7-12)23-11-13-4-2-1-3-5-13/h1-10H,11H2,(H2,19,20,21,22,24)
InChIKeyATOXNHIHPBTBSX-UHFFFAOYSA-N
XLogP2.18
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
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-Methoxybenzylidene)barbituric acid
CID 39492
5-((3,4-Dimethoxyphenyl)methylidene)-4,6-dihydroxypyrimidine-2(5H)-thione
CID 727451
Mdg 548
CID 1020637
(E)-5-(3-(4-methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 767276
5-{[4-(benzyloxy)phenyl]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2851123
5-(4-methoxy-3-methylbenzylidene)-1-methyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 900247
5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5874667
5-[[4-(4-Cyclohexylbutoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 145432862
4,6(1H,5H)-Pyrimidinedione, dihydro-5-((4-methoxyphenyl)methylene)-2-thioxo-
CID 677067
5-(2-methoxybenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 691207
5-(4-((4-methoxyphenoxy)methyl)benzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 2278090
5-{3-[2-(3,5-dimethylphenoxy)ethoxy]benzylidene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2278197

Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 698853) is 5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ATOXNHIHPBTBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3S/c21-16-15(17(22)20-18(24)19-16)10-12-6-8-14(9-7-12)23-11-13-4-2-1-3-5-13/h1-10H,11H2,(H2,19,20,21,22,24).
What are the key properties of 5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 338.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 698853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).