5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

C11H12N2O2S — CID 90747851

IUPAC5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=CC(=C)C)C(=O)NC1=S
InChIInChI=1S/C11H12N2O2S/c1-4-5-13-10(15)8(6-7(2)3)9(14)12-11(13)16/h4,6H,1-2,5H2,3H3,(H,12,14,16)
InChIKeyPATJROWTZMZPPB-UHFFFAOYSA-N
MW236.30 g/mol
LogP0.92
Rot. Bonds3

About 5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione

5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90747851) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is 5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90747851
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC=CCN1C(=O)C(=CC(=C)C)C(=O)NC1=S
InChIInChI=1S/C11H12N2O2S/c1-4-5-13-10(15)8(6-7(2)3)9(14)12-11(13)16/h4,6H,1-2,5H2,3H3,(H,12,14,16)
InChIKeyPATJROWTZMZPPB-UHFFFAOYSA-N
XLogP0.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[(2-methylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2879613
(5Z)-5-[(4-methylsulfanylphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 877902
5-(2-methyl-2-phenylsulfanylpropylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90986119
5-[(2-methylindazol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91083750
5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91302383
(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 876351
5-[(2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2840531
5-[(5-iodofuran-2-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1360047
5-[(3,5-ditert-butyl-2-hydroxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90888216
(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1358679
5-[(1,2-dimethylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91213032
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90747851) is 5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is C=CCN1C(=O)C(=CC(=C)C)C(=O)NC1=S.
What is the InChIKey of 5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is PATJROWTZMZPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-4-5-13-10(15)8(6-7(2)3)9(14)12-11(13)16/h4,6H,1-2,5H2,3H3,(H,12,14,16).
What are the key properties of 5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 236.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylprop-2-enylidene)-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90747851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).