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

C25H17ClN2O2S — CID 91453424

IUPAC1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C25H17ClN2O2S/c26-20-12-14-21(15-13-20)28-24(30)22(23(29)27-25(28)31)16-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-16H,(H,27,29,31)
InChIKeyAJNRQYOPMXLBDU-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.34
Rot. Bonds4

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

1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91453424) has the molecular formula C25H17ClN2O2S and a molecular weight of 444.94 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91453424
Molecular FormulaC25H17ClN2O2S
Molecular Weight444.94 g/mol
Exact Mass444.07
IUPAC Name1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(C=Cc2ccccc2)cc1
InChIInChI=1S/C25H17ClN2O2S/c26-20-12-14-21(15-13-20)28-24(30)22(23(29)27-25(28)31)16-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-16H,(H,27,29,31)
InChIKeyAJNRQYOPMXLBDU-UHFFFAOYSA-N
XLogP5.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.34
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': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2860802
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
(5E)-1-(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2053622
1-(4-chlorophenyl)-5-[(4-pyridin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91388406
5-[(4-bromo-3-fluorophenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91300131
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1357109
(5Z)-1-(4-chlorophenyl)-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180243
1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2861110
1-(4-chlorophenyl)-5-[(4-fluoro-3-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708267

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91453424) is 1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(C=Cc2ccccc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AJNRQYOPMXLBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O2S/c26-20-12-14-21(15-13-20)28-24(30)22(23(29)27-25(28)31)16-19-10-8-18(9-11-19)7-6-17-4-2-1-3-5-17/h1-16H,(H,27,29,31).
What are the key properties of 1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 444.94 g/mol, XLogP of 5.34, 4 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-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91453424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).