1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H9Cl2F3N2O2S — CID 90964103

IUPAC1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H9Cl2F3N2O2S/c19-10-2-4-11(5-3-10)25-16(27)12(15(26)24-17(25)28)7-9-1-6-14(20)13(8-9)18(21,22)23/h1-8H,(H,24,26,28)
InChIKeyBFUYCDUDMBVBJX-UHFFFAOYSA-N
MW445.25 g/mol
LogP4.84
Rot. Bonds2

About 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90964103) has the molecular formula C18H9Cl2F3N2O2S and a molecular weight of 445.25 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90964103
Molecular FormulaC18H9Cl2F3N2O2S
Molecular Weight445.25 g/mol
Exact Mass443.97
IUPAC Name1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H9Cl2F3N2O2S/c19-10-2-4-11(5-3-10)25-16(27)12(15(26)24-17(25)28)7-9-1-6-14(20)13(8-9)18(21,22)23/h1-8H,(H,24,26,28)
InChIKeyBFUYCDUDMBVBJX-UHFFFAOYSA-N
XLogP4.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.25
LogP ≤ 54.84
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 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-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-[(4-fluoro-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708267
5-[(4-bromo-3-fluorophenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91300131
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126096906
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2860802
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2053622
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
(5Z)-1-(4-chlorophenyl)-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180243
1-(4-chlorophenyl)-5-[(4-pyridin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91388406

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90964103) is 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BFUYCDUDMBVBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F3N2O2S/c19-10-2-4-11(5-3-10)25-16(27)12(15(26)24-17(25)28)7-9-1-6-14(20)13(8-9)18(21,22)23/h1-8H,(H,24,26,28).
What are the key properties of 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 445.25 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[4-chloro-3-(trifluoromethyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90964103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).