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

C14H14N2O5S — CID 727446

IUPAC2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OC
InChIInChI=1S/C14H14N2O5S/c1-19-9-5-7(6-10(20-2)11(9)21-3)4-8-12(17)15-14(22)16-13(8)18/h4-6H,1-3H3,(H2,15,16,17,18,22)
InChIKeyJYGYCTPQBYBIMS-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.63
Rot. Bonds4

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

2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione (PubChem CID 727446) has the molecular formula C14H14N2O5S and a molecular weight of 322.34 g/mol. Its IUPAC name is 2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
PubChem CID727446
Molecular FormulaC14H14N2O5S
Molecular Weight322.34 g/mol
Exact Mass322.06
IUPAC Name2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
SMILESCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OC
InChIInChI=1S/C14H14N2O5S/c1-19-9-5-7(6-10(20-2)11(9)21-3)4-8-12(17)15-14(22)16-13(8)18/h4-6H,1-3H3,(H2,15,16,17,18,22)
InChIKeyJYGYCTPQBYBIMS-UHFFFAOYSA-N
XLogP0.63
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-Vanillylidene-2-thiobarbituric acid
CID 5285855
5-((3,4-Dimethoxyphenyl)methylidene)-4,6-dihydroxypyrimidine-2(5H)-thione
CID 727451
5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5874667
5-(3,4,5-Trimethoxybenzylidene)barbituric acid
CID 370318
4,6(1H,5H)-Pyrimidinedione, dihydro-5-((4-methoxyphenyl)methylene)-2-thioxo-
CID 677067
5-Piperonylidene-2-thiobarbituric acid
CID 682139
(5Z)-5-(3-ethoxy-4-hydroxybenzylidene)-6-hydroxy-2-sulfanylpyrimidin-4(5H)-one
CID 5380242
5-(3,4-Dimethoxy-benzylidene)-pyrimidine-2,4,6-trione
CID 313644
Barbituric acid, 5-(5-iodovanillylidene)-2-thio-
CID 5361947
5-(3,4-diethoxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2852907
2-Thioxo-5-[(3,4,5-trihydroxyphenyl)methylene]hexahydropyrimidine-4,6-dione
CID 5496249
5-[4-(2-hydroxyethoxy)-3-methoxybenzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2164815

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The IUPAC name of 2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione (CID 727446) is 2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione.
What is the SMILES notation for 2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The canonical SMILES for 2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione is COc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OC.
What is the InChIKey of 2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
The InChIKey is JYGYCTPQBYBIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O5S/c1-19-9-5-7(6-10(20-2)11(9)21-3)4-8-12(17)15-14(22)16-13(8)18/h4-6H,1-3H3,(H2,15,16,17,18,22).
What are the key properties of 2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione?
2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione has a molecular weight of 322.34 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione is sourced from PubChem (CID 727446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).