5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C22H18N4O3S — CID 91471615

IUPAC5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1nn(C)cc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C22H18N4O3S/c1-14-15(13-25(2)24-14)12-19-20(27)23-22(30)26(21(19)28)16-8-10-18(11-9-16)29-17-6-4-3-5-7-17/h3-13H,1-2H3,(H,23,27,30)
InChIKeyRRJCFBMNLLBSDO-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.35
Rot. Bonds4

About 5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91471615) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91471615
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC Name5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1nn(C)cc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O
InChIInChI=1S/C22H18N4O3S/c1-14-15(13-25(2)24-14)12-19-20(27)23-22(30)26(21(19)28)16-8-10-18(11-9-16)29-17-6-4-3-5-7-17/h3-13H,1-2H3,(H,23,27,30)
InChIKeyRRJCFBMNLLBSDO-UHFFFAOYSA-N
XLogP3.35
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.35
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': '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

5-[(4-methyl-2-phenylpyrimidin-5-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91121822
5-[(2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90922840
5-[(3-methylimidazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91284964
5-[[2-(4-fluorophenoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91099032
1-(4-phenoxyphenyl)-5-[(2-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90992772
5-[(4-hydroxy-2-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90731281
1-(4-phenoxyphenyl)-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90935379
5-[(2-methyl-4-phenylmethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91447432
5-[[2-(2-fluorophenoxy)phenyl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91040630
5-[(4,5-dimethylfuran-2-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91099588
5-[(4-ethoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90709855
5-[(3,4-dichlorophenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90772523

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91471615) is 5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1nn(C)cc1C=C1C(=O)NC(=S)N(c2ccc(Oc3ccccc3)cc2)C1=O.
What is the InChIKey of 5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RRJCFBMNLLBSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-14-15(13-25(2)24-14)12-19-20(27)23-22(30)26(21(19)28)16-8-10-18(11-9-16)29-17-6-4-3-5-7-17/h3-13H,1-2H3,(H,23,27,30).
What are the key properties of 5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 418.48 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-dimethylpyrazol-4-yl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91471615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).