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

C26H22N2O2S2 — CID 126242772

IUPAC(5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(Sc2ccc(/C=C3\C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)cc2)cc1
InChIInChI=1S/C26H22N2O2S2/c1-16-4-8-21(9-5-16)32-22-10-6-19(7-11-22)15-23-24(29)27-26(31)28(25(23)30)20-13-17(2)12-18(3)14-20/h4-15H,1-3H3,(H,27,29,31)/b23-15+
InChIKeySZMZKHATQCKDHB-HZHRSRAPSA-N
MW458.61 g/mol
LogP5.59
Rot. Bonds4

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

(5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126242772) has the molecular formula C26H22N2O2S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is (5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126242772
Molecular FormulaC26H22N2O2S2
Molecular Weight458.61 g/mol
Exact Mass458.11
IUPAC Name(5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(Sc2ccc(/C=C3\C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)cc2)cc1
InChIInChI=1S/C26H22N2O2S2/c1-16-4-8-21(9-5-16)32-22-10-6-19(7-11-22)15-23-24(29)27-26(31)28(25(23)30)20-13-17(2)12-18(3)14-20/h4-15H,1-3H3,(H,27,29,31)/b23-15+
InChIKeySZMZKHATQCKDHB-HZHRSRAPSA-N
XLogP5.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.61
LogP ≤ 55.59
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

(5E)-1-(3,5-dimethylphenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 7326330
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5349062
(5Z)-1-(3,5-dimethylphenyl)-5-[(1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50855084
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126096906
(5E)-1-(3,5-dimethylphenyl)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2188311
4-[(5E)-4,6-dioxo-5-[(4-phenylsulfanylphenyl)methylidene]-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 126194939
1-(3,5-dimethylphenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6849306
(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2585725
(5E)-1-(2,3-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126230070
(5Z)-5-[(3-hydroxy-4-methoxyphenyl)methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180223
1-(3,5-dimethylphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4310521
1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 782506

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126242772) is (5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(Sc2ccc(/C=C3\C(=O)NC(=S)N(c4cc(C)cc(C)c4)C3=O)cc2)cc1.
What is the InChIKey of (5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is SZMZKHATQCKDHB-HZHRSRAPSA-N. The full InChI is InChI=1S/C26H22N2O2S2/c1-16-4-8-21(9-5-16)32-22-10-6-19(7-11-22)15-23-24(29)27-26(31)28(25(23)30)20-13-17(2)12-18(3)14-20/h4-15H,1-3H3,(H,27,29,31)/b23-15+.
What are the key properties of (5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 458.61 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3,5-dimethylphenyl)-5-[[4-(4-methylphenyl)sulfanylphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126242772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).