(5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

C13H12N4O3S — CID 885231

IUPAC(5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O
InChIInChI=1S/C13H12N4O3S/c1-3-4-17-11(19)9(10(18)16-13(17)20)5-8-6-14-12(21-2)15-7-8/h3,5-7H,1,4H2,2H3,(H,16,18,20)/b9-5-
InChIKeyLHIXGRIFYDBJDP-UITAMQMPSA-N
MW304.33 g/mol
LogP0.85
Rot. Bonds4

About (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 885231) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID885231
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name(5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O
InChIInChI=1S/C13H12N4O3S/c1-3-4-17-11(19)9(10(18)16-13(17)20)5-8-6-14-12(21-2)15-7-8/h3,5-7H,1,4H2,2H3,(H,16,18,20)/b9-5-
InChIKeyLHIXGRIFYDBJDP-UITAMQMPSA-N
XLogP0.85
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 885231) is (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O.
What is the InChIKey of (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is LHIXGRIFYDBJDP-UITAMQMPSA-N. The full InChI is InChI=1S/C13H12N4O3S/c1-3-4-17-11(19)9(10(18)16-13(17)20)5-8-6-14-12(21-2)15-7-8/h3,5-7H,1,4H2,2H3,(H,16,18,20)/b9-5-.
What are the key properties of (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 304.33 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2-methylsulfanylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 885231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).