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

C20H12ClN3O2S — CID 90991425

IUPAC1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cnc2ccccc2c1
InChIInChI=1S/C20H12ClN3O2S/c21-14-5-7-15(8-6-14)24-19(26)16(18(25)23-20(24)27)10-12-9-13-3-1-2-4-17(13)22-11-12/h1-11H,(H,23,25,27)
InChIKeyLKHQVSHXTUTNMK-UHFFFAOYSA-N
MW393.86 g/mol
LogP3.72
Rot. Bonds2

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

1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90991425) has the molecular formula C20H12ClN3O2S and a molecular weight of 393.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90991425
Molecular FormulaC20H12ClN3O2S
Molecular Weight393.86 g/mol
Exact Mass393.03
IUPAC Name1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cnc2ccccc2c1
InChIInChI=1S/C20H12ClN3O2S/c21-14-5-7-15(8-6-14)24-19(26)16(18(25)23-20(24)27)10-12-9-13-3-1-2-4-17(13)22-11-12/h1-11H,(H,23,25,27)
InChIKeyLKHQVSHXTUTNMK-UHFFFAOYSA-N
XLogP3.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.86
LogP ≤ 53.72
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': '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

5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91329133
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
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-[[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
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90687658
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-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90991425) is 1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1cnc2ccccc2c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is LKHQVSHXTUTNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O2S/c21-14-5-7-15(8-6-14)24-19(26)16(18(25)23-20(24)27)10-12-9-13-3-1-2-4-17(13)22-11-12/h1-11H,(H,23,25,27).
What are the key properties of 1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 393.86 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(quinolin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90991425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).