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

C21H20ClN3O2S — CID 1357109

IUPAC(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-3-24(4-2)16-9-5-14(6-10-16)13-18-19(26)23-21(28)25(20(18)27)17-11-7-15(22)8-12-17/h5-13H,3-4H2,1-2H3,(H,23,26,28)/b18-13-
InChIKeyHSUMJMMJYSAGLB-AQTBWJFISA-N
MW413.93 g/mol
LogP4.02
Rot. Bonds5

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

(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1357109) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1357109
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-3-24(4-2)16-9-5-14(6-10-16)13-18-19(26)23-21(28)25(20(18)27)17-11-7-15(22)8-12-17/h5-13H,3-4H2,1-2H3,(H,23,26,28)/b18-13-
InChIKeyHSUMJMMJYSAGLB-AQTBWJFISA-N
XLogP4.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.02
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

(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1380863
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
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
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1357109) is (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is HSUMJMMJYSAGLB-AQTBWJFISA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-3-24(4-2)16-9-5-14(6-10-16)13-18-19(26)23-21(28)25(20(18)27)17-11-7-15(22)8-12-17/h5-13H,3-4H2,1-2H3,(H,23,26,28)/b18-13-.
What are the key properties of (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 413.93 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1357109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).