5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H11ClN2O2S — CID 90781377

IUPAC5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1
InChIInChI=1S/C17H11ClN2O2S/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)
InChIKeyTZXJPTYHLCAVJM-UHFFFAOYSA-N
MW342.81 g/mol
LogP3.17
Rot. Bonds2

About 5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90781377) has the molecular formula C17H11ClN2O2S and a molecular weight of 342.81 g/mol. Its IUPAC name is 5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90781377
Molecular FormulaC17H11ClN2O2S
Molecular Weight342.81 g/mol
Exact Mass342.02
IUPAC Name5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1
InChIInChI=1S/C17H11ClN2O2S/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23)
InChIKeyTZXJPTYHLCAVJM-UHFFFAOYSA-N
XLogP3.17
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.81
LogP ≤ 53.17
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'}

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Related Compounds

1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
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
(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
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
5-[(4-bromo-3-fluorophenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91300131
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1357109

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90781377) is 5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1.
What is the InChIKey of 5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is TZXJPTYHLCAVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClN2O2S/c18-12-6-8-13(9-7-12)20-16(22)14(15(21)19-17(20)23)10-11-4-2-1-3-5-11/h1-10H,(H,19,21,23).
What are the key properties of 5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 342.81 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90781377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).