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

C20H14N4O2S — CID 1049190

IUPAC5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H14N4O2S/c25-18-16(19(26)22-20(27)21-18)11-14-12-24(15-9-5-2-6-10-15)23-17(14)13-7-3-1-4-8-13/h1-12H,(H2,21,22,25,26,27)
InChIKeyARYGXQSEHZQHMK-UHFFFAOYSA-N
MW374.43 g/mol
LogP2.45
Rot. Bonds3

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

5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1049190) has the molecular formula C20H14N4O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1049190
Molecular FormulaC20H14N4O2S
Molecular Weight374.43 g/mol
Exact Mass374.08
IUPAC Name5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C20H14N4O2S/c25-18-16(19(26)22-20(27)21-18)11-14-12-24(15-9-5-2-6-10-15)23-17(14)13-7-3-1-4-8-13/h1-12H,(H2,21,22,25,26,27)
InChIKeyARYGXQSEHZQHMK-UHFFFAOYSA-N
XLogP2.45
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1049190) is 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ARYGXQSEHZQHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S/c25-18-16(19(26)22-20(27)21-18)11-14-12-24(15-9-5-2-6-10-15)23-17(14)13-7-3-1-4-8-13/h1-12H,(H2,21,22,25,26,27).
What are the key properties of 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 374.43 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1049190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).