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

C12H10N2O3S — CID 677067

IUPAC5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C12H10N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(15)13-12(18)14-11(9)16/h2-6H,1H3,(H2,13,14,15,16,18)
InChIKeyZTXJEYAMFKSOIY-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.61
Rot. Bonds2

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

5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 677067) has the molecular formula C12H10N2O3S and a molecular weight of 262.29 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID677067
Molecular FormulaC12H10N2O3S
Molecular Weight262.29 g/mol
Exact Mass262.04
IUPAC Name5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C12H10N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(15)13-12(18)14-11(9)16/h2-6H,1H3,(H2,13,14,15,16,18)
InChIKeyZTXJEYAMFKSOIY-UHFFFAOYSA-N
XLogP0.61
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.61
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-Vanillylidene-2-thiobarbituric acid
CID 5285855
(E)-5-(3-(4-methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 767276
5-((3,4-Dimethoxyphenyl)methylidene)-4,6-dihydroxypyrimidine-2(5H)-thione
CID 727451
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-(2-methoxybenzylidene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 691207
5-Piperonylidene-2-thiobarbituric acid
CID 682139
N,N-diallyl-N'-[3-(4-methoxyphenyl)acryloyl]thiourea
CID 1791979
(5Z)-5-[(2E)-3-(4-methoxyphenyl)prop-2-enylidene]-2-thioxoimidazolidin-4-one
CID 2057001
5-(4-phenoxybenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 4581326

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 677067) is 5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ZTXJEYAMFKSOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3S/c1-17-8-4-2-7(3-5-8)6-9-10(15)13-12(18)14-11(9)16/h2-6H,1H3,(H2,13,14,15,16,18).
What are the key properties of 5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 262.29 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 677067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).