5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

C12H8N2O4S — CID 682139

IUPAC5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H8N2O4S/c15-10-7(11(16)14-12(19)13-10)3-6-1-2-8-9(4-6)18-5-17-8/h1-4H,5H2,(H2,13,14,15,16,19)
InChIKeyQDSDZOMKACYBSB-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.33
Rot. Bonds1

About 5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 682139) has the molecular formula C12H8N2O4S and a molecular weight of 276.27 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID682139
Molecular FormulaC12H8N2O4S
Molecular Weight276.27 g/mol
Exact Mass276.02
IUPAC Name5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C12H8N2O4S/c15-10-7(11(16)14-12(19)13-10)3-6-1-2-8-9(4-6)18-5-17-8/h1-4H,5H2,(H2,13,14,15,16,19)
InChIKeyQDSDZOMKACYBSB-UHFFFAOYSA-N
XLogP0.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
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

5-Vanillylidene-2-thiobarbituric acid
CID 5285855
5-(1,3-Benzodioxol-5-ylmethylene)pyrimidine-2,4,6(1h,3h,5h)-trione
CID 258209
5-((3,4-Dimethoxyphenyl)methylidene)-4,6-dihydroxypyrimidine-2(5H)-thione
CID 727451
5-Piperonylidene-2-thiohydantoin
CID 745583
5-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5874667
4,6(1H,5H)-Pyrimidinedione, dihydro-5-((4-methoxyphenyl)methylene)-2-thioxo-
CID 677067
(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
2-Thioxo-5-(3,4,5-trimethoxybenzylidene)hexahydropyrimidine-4,6-dione
CID 727446
Barbituric acid, 5-(5-iodovanillylidene)-2-thio-
CID 5361947
5-(3,4-diethoxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2852907
5-[4-(2-hydroxyethoxy)-3-methoxybenzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2164815

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 682139) is 5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QDSDZOMKACYBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S/c15-10-7(11(16)14-12(19)13-10)3-6-1-2-8-9(4-6)18-5-17-8/h1-4H,5H2,(H2,13,14,15,16,19).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 276.27 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 682139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).