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

C19H12ClN3O2S2 — CID 91323992

IUPAC1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1sccc1-n1cccc1
InChIInChI=1S/C19H12ClN3O2S2/c20-12-3-5-13(6-4-12)23-18(25)14(17(24)21-19(23)26)11-16-15(7-10-27-16)22-8-1-2-9-22/h1-11H,(H,21,24,26)
InChIKeyAGGPUGGFTWYTBN-UHFFFAOYSA-N
MW413.91 g/mol
LogP4.02
Rot. Bonds3

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

1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 91323992) has the molecular formula C19H12ClN3O2S2 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID91323992
Molecular FormulaC19H12ClN3O2S2
Molecular Weight413.91 g/mol
Exact Mass413.01
IUPAC Name1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1sccc1-n1cccc1
InChIInChI=1S/C19H12ClN3O2S2/c20-12-3-5-13(6-4-12)23-18(25)14(17(24)21-19(23)26)11-16-15(7-10-27-16)22-8-1-2-9-22/h1-11H,(H,21,24,26)
InChIKeyAGGPUGGFTWYTBN-UHFFFAOYSA-N
XLogP4.02
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-pyrrol-1-ylthiophen-2-yl)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

5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[(2,6-dichlorophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90957087
1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884564
1-(4-chlorophenyl)-5-[[2-(4-chlorophenyl)sulfanylthiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90708839
(5Z)-1-(4-chlorophenyl)-5-(furan-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2180243
1-(3-chloro-4-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1021320
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424
(5Z)-1-(4-chlorophenyl)-5-(furan-2-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 867946
5-[[4-(4-chlorophenoxy)phenyl]methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90934280
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91598378
(5E)-5-[(5-bromo-2-hydroxyphenyl)methylidene]-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5336168
1-(4-chlorophenyl)-5-[[2-[2-(4-methyl-3-nitrofuran-2-yl)ethenyl]thiophen-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91044087

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 91323992) is 1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=Cc1sccc1-n1cccc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is AGGPUGGFTWYTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN3O2S2/c20-12-3-5-13(6-4-12)23-18(25)14(17(24)21-19(23)26)11-16-15(7-10-27-16)22-8-1-2-9-22/h1-11H,(H,21,24,26).
What are the key properties of 1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 413.91 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-[(3-pyrrol-1-ylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 91323992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).