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

C19H16N2O2S — CID 877044

IUPAC(5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C19H16N2O2S/c1-12-3-7-14(8-4-12)11-16-17(22)20-19(24)21(18(16)23)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,20,22,24)/b16-11+
InChIKeySTLGKBCCSVCHLP-LFIBNONCSA-N
MW336.42 g/mol
LogP3.13
Rot. Bonds2

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

(5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 877044) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is (5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID877044
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name(5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1
InChIInChI=1S/C19H16N2O2S/c1-12-3-7-14(8-4-12)11-16-17(22)20-19(24)21(18(16)23)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,20,22,24)/b16-11+
InChIKeySTLGKBCCSVCHLP-LFIBNONCSA-N
XLogP3.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.13
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione 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 (5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 877044) is (5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1.
What is the InChIKey of (5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is STLGKBCCSVCHLP-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-12-3-7-14(8-4-12)11-16-17(22)20-19(24)21(18(16)23)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H,20,22,24)/b16-11+.
What are the key properties of (5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 336.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 877044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).