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

C21H19ClN2O3S — CID 91518667

IUPAC1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)COc1cccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C21H19ClN2O3S/c1-13(2)12-27-17-5-3-4-14(10-17)11-18-19(25)23-21(28)24(20(18)26)16-8-6-15(22)7-9-16/h3-11,13H,12H2,1-2H3,(H,23,25,28)
InChIKeyRSPDFAAGTCLQBY-UHFFFAOYSA-N
MW414.91 g/mol
LogP4.21
Rot. Bonds5

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

1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91518667) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91518667
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC Name1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCC(C)COc1cccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C21H19ClN2O3S/c1-13(2)12-27-17-5-3-4-14(10-17)11-18-19(25)23-21(28)24(20(18)26)16-8-6-15(22)7-9-16/h3-11,13H,12H2,1-2H3,(H,23,25,28)
InChIKeyRSPDFAAGTCLQBY-UHFFFAOYSA-N
XLogP4.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.91
LogP ≤ 54.21
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

1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90687658
1-(4-chlorophenyl)-5-[(3-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90696252
2-[3-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 91568056
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(3-ethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261589
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3914508
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2268075
(5E)-1-(3-ethoxyphenyl)-5-[(4-propan-2-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2261578
1-(4-chlorophenyl)-5-[[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91248077
(5Z)-5-[(4-chlorophenyl)methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7341071
5-[(3-methoxyphenyl)methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90972459
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91518667) is 1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CC(C)COc1cccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RSPDFAAGTCLQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13(2)12-27-17-5-3-4-14(10-17)11-18-19(25)23-21(28)24(20(18)26)16-8-6-15(22)7-9-16/h3-11,13H,12H2,1-2H3,(H,23,25,28).
What are the key properties of 1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 414.91 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91518667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).