1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C15H8BrClN2O3S — CID 1323619

IUPAC1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(Cl)s1
InChIInChI=1S/C15H8BrClN2O3S/c16-8-1-3-9(4-2-8)19-14(21)11(13(20)18-15(19)22)7-10-5-6-12(17)23-10/h1-7H,(H,18,20,22)
InChIKeyLKXDJSDNNHFXCH-UHFFFAOYSA-N
MW411.66 g/mol
LogP3.83
Rot. Bonds2

About 1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1323619) has the molecular formula C15H8BrClN2O3S and a molecular weight of 411.66 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1323619
Molecular FormulaC15H8BrClN2O3S
Molecular Weight411.66 g/mol
Exact Mass409.91
IUPAC Name1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(Cl)s1
InChIInChI=1S/C15H8BrClN2O3S/c16-8-1-3-9(4-2-8)19-14(21)11(13(20)18-15(19)22)7-10-5-6-12(17)23-10/h1-7H,(H,18,20,22)
InChIKeyLKXDJSDNNHFXCH-UHFFFAOYSA-N
XLogP3.83
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.66
LogP ≤ 53.83
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'}

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Related Compounds

(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2267004
(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
(5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 2276244
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2201817
1-(4-chlorophenyl)-5-[(5-nitrothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353329
5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778
(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50853552
(5Z)-1-(4-bromophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1361957
1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5009664
(5E)-5-[(5-chlorothiophen-2-yl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 2301107
(5E)-5-[[4-bromo-1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601004
1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6845590

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1323619) is 1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(Cl)s1.
What is the InChIKey of 1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LKXDJSDNNHFXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrClN2O3S/c16-8-1-3-9(4-2-8)19-14(21)11(13(20)18-15(19)22)7-10-5-6-12(17)23-10/h1-7H,(H,18,20,22).
What are the key properties of 1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 411.66 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1323619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).