(5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione

C15H9BrN2O3S — CID 2276244

IUPAC(5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccsc1
InChIInChI=1S/C15H9BrN2O3S/c16-10-1-3-11(4-2-10)18-14(20)12(13(19)17-15(18)21)7-9-5-6-22-8-9/h1-8H,(H,17,19,21)/b12-7-
InChIKeyGKWSBQQUIXFONZ-GHXNOFRVSA-N
MW377.22 g/mol
LogP3.18
Rot. Bonds2

About (5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione (PubChem CID 2276244) has the molecular formula C15H9BrN2O3S and a molecular weight of 377.22 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
PubChem CID2276244
Molecular FormulaC15H9BrN2O3S
Molecular Weight377.22 g/mol
Exact Mass375.95
IUPAC Name(5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccsc1
InChIInChI=1S/C15H9BrN2O3S/c16-10-1-3-11(4-2-10)18-14(20)12(13(19)17-15(18)21)7-9-5-6-22-8-9/h1-8H,(H,17,19,21)/b12-7-
InChIKeyGKWSBQQUIXFONZ-GHXNOFRVSA-N
XLogP3.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 53.18
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)-1-(4-fluorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 6528820
1-(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 879136
(5E)-5-benzylidene-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 1375968
(5Z)-1-(4-bromophenyl)-5-[(1-methylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50853552
1-(4-bromophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5009664
1-(4-bromophenyl)-5-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6845590
1-(4-bromophenyl)-5-[(5-chlorothiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1323619
(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 2261730
(5Z)-1-(4-bromophenyl)-5-[(2-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1361957
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 99653095
1-(4-bromophenyl)-5-[(3-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2880215
1,3-bis(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 4584169

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione (CID 2276244) is (5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccsc1.
What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
The InChIKey is GKWSBQQUIXFONZ-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H9BrN2O3S/c16-10-1-3-11(4-2-10)18-14(20)12(13(19)17-15(18)21)7-9-5-6-22-8-9/h1-8H,(H,17,19,21)/b12-7-.
What are the key properties of (5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione has a molecular weight of 377.22 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-bromophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2276244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).