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

C17H9Cl2FN2O2S — CID 3658582

IUPAC5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H9Cl2FN2O2S/c18-13-2-1-3-14(19)11(13)8-12-15(23)21-17(25)22(16(12)24)10-6-4-9(20)5-7-10/h1-8H,(H,21,23,25)
InChIKeyFITOOGLFTJMLHO-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.96
Rot. Bonds2

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

5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3658582) has the molecular formula C17H9Cl2FN2O2S and a molecular weight of 395.24 g/mol. Its IUPAC name is 5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3658582
Molecular FormulaC17H9Cl2FN2O2S
Molecular Weight395.24 g/mol
Exact Mass393.97
IUPAC Name5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H9Cl2FN2O2S/c18-13-2-1-3-14(19)11(13)8-12-15(23)21-17(25)22(16(12)24)10-6-4-9(20)5-7-10/h1-8H,(H,21,23,25)
InChIKeyFITOOGLFTJMLHO-UHFFFAOYSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze 5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
(5E)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114703
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6020450
(5Z)-1-(4-fluorophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73254321
(5E)-5-[(2-chlorophenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7325586
(5E)-1-(4-fluorophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50874249
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1341940
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126080964
1-(4-chlorophenyl)-5-[[2-(4-fluorophenoxy)-1-methylindol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91410607
(5E)-5-[(2,6-dichlorophenyl)methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126223846
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114711

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3658582) is 5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1c(Cl)cccc1Cl.
What is the InChIKey of 5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FITOOGLFTJMLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9Cl2FN2O2S/c18-13-2-1-3-14(19)11(13)8-12-15(23)21-17(25)22(16(12)24)10-6-4-9(20)5-7-10/h1-8H,(H,21,23,25).
What are the key properties of 5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 395.24 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dichlorophenyl)methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3658582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).