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

C19H16ClN3O2S — CID 2053622

IUPAC(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C19H16ClN3O2S/c1-22(2)14-7-3-12(4-8-14)11-16-17(24)21-19(26)23(18(16)25)15-9-5-13(20)6-10-15/h3-11H,1-2H3,(H,21,24,26)/b16-11+
InChIKeyQFMGCLFBXWWNAC-LFIBNONCSA-N
MW385.88 g/mol
LogP3.24
Rot. Bonds3

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

(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2053622) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2053622
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C19H16ClN3O2S/c1-22(2)14-7-3-12(4-8-14)11-16-17(24)21-19(26)23(18(16)25)15-9-5-13(20)6-10-15/h3-11H,1-2H3,(H,21,24,26)/b16-11+
InChIKeyQFMGCLFBXWWNAC-LFIBNONCSA-N
XLogP3.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.88
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', '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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Related Compounds

1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2860802
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1357109
1-(2,4-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861653
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
1-(4-chlorophenyl)-5-[(4-fluoro-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708267
1-(4-chlorophenyl)-5-[(4-pyridin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91388406
methyl 4-[(E)-[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]benzoate
CID 1356621
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1345616
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2053622) is (5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is QFMGCLFBXWWNAC-LFIBNONCSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c1-22(2)14-7-3-12(4-8-14)11-16-17(24)21-19(26)23(18(16)25)15-9-5-13(20)6-10-15/h3-11H,1-2H3,(H,21,24,26)/b16-11+.
What are the key properties of (5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 385.88 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2053622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).