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

C20H14ClN3O2S — CID 3728484

IUPAC1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCn1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
InChIInChI=1S/C20H14ClN3O2S/c1-23-11-12(15-4-2-3-5-17(15)23)10-16-18(25)22-20(27)24(19(16)26)14-8-6-13(21)7-9-14/h2-11H,1H3,(H,22,25,27)
InChIKeyYMGZIZWRIUDMSB-UHFFFAOYSA-N
MW395.87 g/mol
LogP3.66
Rot. Bonds2

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

1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 3728484) has the molecular formula C20H14ClN3O2S and a molecular weight of 395.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID3728484
Molecular FormulaC20H14ClN3O2S
Molecular Weight395.87 g/mol
Exact Mass395.05
IUPAC Name1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCn1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21
InChIInChI=1S/C20H14ClN3O2S/c1-23-11-12(15-4-2-3-5-17(15)23)10-16-18(25)22-20(27)24(19(16)26)14-8-6-13(21)7-9-14/h2-11H,1H3,(H,22,25,27)
InChIKeyYMGZIZWRIUDMSB-UHFFFAOYSA-N
XLogP3.66
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.87
LogP ≤ 53.66
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-[(1-methylindol-3-yl)methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1410188
(5Z)-1-(3-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 990096
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
(5E)-1-(4-chlorophenyl)-5-[(1-ethylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363624
1-(4-methylphenyl)-5-[(1-propylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3827109
(5Z)-5-[(1-methylindol-3-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 876351
1-(4-chlorophenyl)-5-[(2-methylindazol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91329133
1-(2-fluorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3579251
1-(4-chlorophenyl)-5-[(3-methylimidazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91044230
(5E)-5-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126238763
(5Z)-1-(2,3-dichlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1305062
1-(2,5-dimethoxyphenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4014913

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 3728484) is 1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cn1cc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is YMGZIZWRIUDMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2S/c1-23-11-12(15-4-2-3-5-17(15)23)10-16-18(25)22-20(27)24(19(16)26)14-8-6-13(21)7-9-14/h2-11H,1H3,(H,22,25,27).
What are the key properties of 1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 395.87 g/mol, XLogP of 3.66, 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-[(1-methylindol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 3728484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).