1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione

C21H12Cl2N2O3S — CID 4584169

IUPAC1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2ccsc2)C(=O)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H12Cl2N2O3S/c22-14-1-5-16(6-2-14)24-19(26)18(11-13-9-10-29-12-13)20(27)25(21(24)28)17-7-3-15(23)4-8-17/h1-12H
InChIKeyROSLQBZKBAMLPO-UHFFFAOYSA-N
MW443.31 g/mol
LogP5.64
Rot. Bonds3

About 1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione

1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 4584169) has the molecular formula C21H12Cl2N2O3S and a molecular weight of 443.31 g/mol. Its IUPAC name is 1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID4584169
Molecular FormulaC21H12Cl2N2O3S
Molecular Weight443.31 g/mol
Exact Mass441.99
IUPAC Name1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2ccsc2)C(=O)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C21H12Cl2N2O3S/c22-14-1-5-16(6-2-14)24-19(26)18(11-13-9-10-29-12-13)20(27)25(21(24)28)17-7-3-15(23)4-8-17/h1-12H
InChIKeyROSLQBZKBAMLPO-UHFFFAOYSA-N
XLogP5.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 55.64
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 879136
1-(4-chlorophenyl)-3-ethyl-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
CID 1306776
(5E)-1-(4-fluorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 6528820
(5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2276244
1,3-bis(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3563074
(5E)-3-(3-chlorophenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-thiazolidin-4-one
CID 5287122
(5Z)-3-(3-chlorophenyl)-5-(thiophen-3-ylmethylidene)imidazolidine-2,4-dione
CID 5400771
(5Z)-1-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6935141
5-benzylidene-1-(4-chlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 90781377
1-(4-chlorophenyl)-5-[(4-pyridin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91388406
1-(3-methoxyphenyl)-2-sulfanylidene-5-(thiophen-3-ylmethylidene)-1,3-diazinane-4,6-dione
CID 680863
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 1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 4584169) is 1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1C(=Cc2ccsc2)C(=O)N(c2ccc(Cl)cc2)C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is ROSLQBZKBAMLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O3S/c22-14-1-5-16(6-2-14)24-19(26)18(11-13-9-10-29-12-13)20(27)25(21(24)28)17-7-3-15(23)4-8-17/h1-12H.
What are the key properties of 1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 443.31 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4584169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).