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

C25H23N3O2S — CID 126255239

IUPAC(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)c1
InChIInChI=1S/C25H23N3O2S/c1-16(2)18-9-11-19(12-10-18)28-24(30)22(23(29)26-25(28)31)15-21-8-5-13-27(21)20-7-4-6-17(3)14-20/h4-16H,1-3H3,(H,26,29,31)/b22-15+
InChIKeyMOGUBZKJCNUSDI-PXLXIMEGSA-N
MW429.55 g/mol
LogP4.74
Rot. Bonds4

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

(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126255239) has the molecular formula C25H23N3O2S and a molecular weight of 429.55 g/mol. Its IUPAC name is (5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126255239
Molecular FormulaC25H23N3O2S
Molecular Weight429.55 g/mol
Exact Mass429.15
IUPAC Name(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)c1
InChIInChI=1S/C25H23N3O2S/c1-16(2)18-9-11-19(12-10-18)28-24(30)22(23(29)26-25(28)31)15-21-8-5-13-27(21)20-7-4-6-17(3)14-20/h4-16H,1-3H3,(H,26,29,31)/b22-15+
InChIKeyMOGUBZKJCNUSDI-PXLXIMEGSA-N
XLogP4.74
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 54.74
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)-5-[[1-(2,3-dimethylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126247768
(5E)-5-[[1-(2-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126257847
(5E)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236252
(5E)-5-[[1-(4-hydroxyphenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126028336
(5E)-5-[[1-(3-bromophenyl)pyrrol-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126025409
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126255430
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
(5E)-1-(3-fluorophenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2301379
1-(4-ethylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 3483125
(5E)-1-(4-propan-2-ylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 6512457
(5E)-5-[[1-(3,4-dimethylphenyl)pyrrol-2-yl]methylidene]-1-(2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126251810

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126255239) is (5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cccc(-n2cccc2/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)c1.
What is the InChIKey of (5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MOGUBZKJCNUSDI-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H23N3O2S/c1-16(2)18-9-11-19(12-10-18)28-24(30)22(23(29)26-25(28)31)15-21-8-5-13-27(21)20-7-4-6-17(3)14-20/h4-16H,1-3H3,(H,26,29,31)/b22-15+.
What are the key properties of (5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 429.55 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[1-(3-methylphenyl)pyrrol-2-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126255239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).