1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C35H25N3O2S — CID 15597362

IUPAC1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIInChI=1S/C35H25N3O2S/c39-33-32(34(40)38(30-19-11-4-12-20-30)35(41)37(33)29-17-9-3-10-18-29)25-26-21-23-31(24-22-26)36(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-25H
InChIKeyAHGNKMGINKJIGW-UHFFFAOYSA-N
MW551.67 g/mol
LogP7.90
Rot. Bonds6

About 1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 15597362) has the molecular formula C35H25N3O2S and a molecular weight of 551.67 g/mol. Its IUPAC name is 1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID15597362
Molecular FormulaC35H25N3O2S
Molecular Weight551.67 g/mol
Exact Mass551.17
IUPAC Name1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1
InChIInChI=1S/C35H25N3O2S/c39-33-32(34(40)38(30-19-11-4-12-20-30)35(41)37(33)29-17-9-3-10-18-29)25-26-21-23-31(24-22-26)36(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-25H
InChIKeyAHGNKMGINKJIGW-UHFFFAOYSA-N
XLogP7.90
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 57.90
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 15597362) is 1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1C(=Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)C(=O)N(c2ccccc2)C(=S)N1c1ccccc1.
What is the InChIKey of 1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AHGNKMGINKJIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O2S/c39-33-32(34(40)38(30-19-11-4-12-20-30)35(41)37(33)29-17-9-3-10-18-29)25-26-21-23-31(24-22-26)36(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-25H.
What are the key properties of 1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 551.67 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diphenyl-5-[[4-(N-phenylanilino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 15597362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).