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

C20H17ClN2O3S — CID 90687658

IUPAC1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCOc1cccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C20H17ClN2O3S/c1-2-10-26-16-5-3-4-13(11-16)12-17-18(24)22-20(27)23(19(17)25)15-8-6-14(21)7-9-15/h3-9,11-12H,2,10H2,1H3,(H,22,24,27)
InChIKeyBMADETOBAQOTGF-UHFFFAOYSA-N
MW400.89 g/mol
LogP3.96
Rot. Bonds5

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

1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 90687658) has the molecular formula C20H17ClN2O3S and a molecular weight of 400.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID90687658
Molecular FormulaC20H17ClN2O3S
Molecular Weight400.89 g/mol
Exact Mass400.06
IUPAC Name1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCCOc1cccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C20H17ClN2O3S/c1-2-10-26-16-5-3-4-13(11-16)12-17-18(24)22-20(27)23(19(17)25)15-8-6-14(21)7-9-15/h3-9,11-12H,2,10H2,1H3,(H,22,24,27)
InChIKeyBMADETOBAQOTGF-UHFFFAOYSA-N
XLogP3.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.89
LogP ≤ 53.96
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'}

Analyze 1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-5-[(3-pentoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90696252
1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91518667
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
1-(4-chlorophenyl)-5-[[3-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3914508
(5E)-5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 6165483
5-[[3-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4617801
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
(5E)-1-(4-methoxyphenyl)-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2268075
1-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91287183
(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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 90687658) is 1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CCCOc1cccc(C=C2C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is BMADETOBAQOTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O3S/c1-2-10-26-16-5-3-4-13(11-16)12-17-18(24)22-20(27)23(19(17)25)15-8-6-14(21)7-9-15/h3-9,11-12H,2,10H2,1H3,(H,22,24,27).
What are the key properties of 1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[(3-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 400.89 g/mol, XLogP of 3.96, 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-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 90687658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).