5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H15ClN2O4S — CID 24881173

IUPAC5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C(CC(C(=O)c1ccc(Cl)cc1)C1C(=O)NC(=S)NC1=O)c1ccccc1
InChIInChI=1S/C20H15ClN2O4S/c21-13-8-6-12(7-9-13)17(25)14(10-15(24)11-4-2-1-3-5-11)16-18(26)22-20(28)23-19(16)27/h1-9,14,16H,10H2,(H2,22,23,26,27,28)
InChIKeyNQQNCSKHFBGWEE-UHFFFAOYSA-N
MW414.87 g/mol
LogP2.56
Rot. Bonds6

About 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 24881173) has the molecular formula C20H15ClN2O4S and a molecular weight of 414.87 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID24881173
Molecular FormulaC20H15ClN2O4S
Molecular Weight414.87 g/mol
Exact Mass414.04
IUPAC Name5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C(CC(C(=O)c1ccc(Cl)cc1)C1C(=O)NC(=S)NC1=O)c1ccccc1
InChIInChI=1S/C20H15ClN2O4S/c21-13-8-6-12(7-9-13)17(25)14(10-15(24)11-4-2-1-3-5-11)16-18(26)22-20(28)23-19(16)27/h1-9,14,16H,10H2,(H2,22,23,26,27,28)
InChIKeyNQQNCSKHFBGWEE-UHFFFAOYSA-N
XLogP2.56
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 24881173) is 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C(CC(C(=O)c1ccc(Cl)cc1)C1C(=O)NC(=S)NC1=O)c1ccccc1.
What is the InChIKey of 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NQQNCSKHFBGWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O4S/c21-13-8-6-12(7-9-13)17(25)14(10-15(24)11-4-2-1-3-5-11)16-18(26)22-20(28)23-19(16)27/h1-9,14,16H,10H2,(H2,22,23,26,27,28).
What are the key properties of 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 414.87 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)-1,4-dioxo-4-phenylbutan-2-yl]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 24881173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).