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

C20H18N2O3S — CID 2585725

IUPAC(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1C
InChIInChI=1S/C20H18N2O3S/c1-12-4-8-15(9-5-12)22-19(24)16(18(23)21-20(22)26)10-14-7-6-13(2)17(11-14)25-3/h4-11H,1-3H3,(H,21,23,26)/b16-10+
InChIKeyRYRNENAZRBDFFL-MHWRWJLKSA-N
MW366.44 g/mol
LogP3.14
Rot. Bonds3

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

(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2585725) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2585725
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1C
InChIInChI=1S/C20H18N2O3S/c1-12-4-8-15(9-5-12)22-19(24)16(18(23)21-20(22)26)10-14-7-6-13(2)17(11-14)25-3/h4-11H,1-3H3,(H,21,23,26)/b16-10+
InChIKeyRYRNENAZRBDFFL-MHWRWJLKSA-N
XLogP3.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
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

(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180223
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5442514
5-[(2-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068412
(5E)-5-[(3-bromo-4-methoxyphenyl)methylidene]-1-(3-chloro-4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126237414
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3-iodo-4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126235957
(5E)-1-(3-chloro-4-methylphenyl)-5-[(3-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126248584
(5E)-1-(2,4-dimethylphenyl)-5-[(4-methoxy-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6520146
1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90905618
1-(4-fluorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6795432
5-[(2,3-dimethoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356775
1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91287183
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180173

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2585725) is (5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)ccc1C.
What is the InChIKey of (5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RYRNENAZRBDFFL-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-12-4-8-15(9-5-12)22-19(24)16(18(23)21-20(22)26)10-14-7-6-13(2)17(11-14)25-3/h4-11H,1-3H3,(H,21,23,26)/b16-10+.
What are the key properties of (5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 366.44 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2585725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).