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

C16H11BrN2O3S — CID 1348601

IUPAC(5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccsc1/C=C1/C(=O)NC(=O)N(c2cccc(Br)c2)C1=O
InChIInChI=1S/C16H11BrN2O3S/c1-9-5-6-23-13(9)8-12-14(20)18-16(22)19(15(12)21)11-4-2-3-10(17)7-11/h2-8H,1H3,(H,18,20,22)/b12-8-
InChIKeyACEDKMXFMBXAMJ-WQLSENKSSA-N
MW391.25 g/mol
LogP3.49
Rot. Bonds2

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

(5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1348601) has the molecular formula C16H11BrN2O3S and a molecular weight of 391.25 g/mol. Its IUPAC name is (5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1348601
Molecular FormulaC16H11BrN2O3S
Molecular Weight391.25 g/mol
Exact Mass389.97
IUPAC Name(5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccsc1/C=C1/C(=O)NC(=O)N(c2cccc(Br)c2)C1=O
InChIInChI=1S/C16H11BrN2O3S/c1-9-5-6-23-13(9)8-12-14(20)18-16(22)19(15(12)21)11-4-2-3-10(17)7-11/h2-8H,1H3,(H,18,20,22)/b12-8-
InChIKeyACEDKMXFMBXAMJ-WQLSENKSSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 53.49
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

(5Z)-1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 879192
1-(3,5-dimethylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884787
1-(3-bromophenyl)-5-[(4-methylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2879994
1-(4-chlorophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884564
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1329941
(5E)-1-(3-bromophenyl)-5-[(1,5-dimethylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50856129
(5E)-1-(3-bromophenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344347
(5Z)-1-(3-bromophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857253
1-(3-chloro-4-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1021320
(5E)-1-(3-bromophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1349319
(5Z)-1-(3-bromophenyl)-5-[(2-methyl-4-morpholin-4-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1302770
(5Z)-1-(3-bromophenyl)-5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50866629

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1348601) is (5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccsc1/C=C1/C(=O)NC(=O)N(c2cccc(Br)c2)C1=O.
What is the InChIKey of (5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is ACEDKMXFMBXAMJ-WQLSENKSSA-N. The full InChI is InChI=1S/C16H11BrN2O3S/c1-9-5-6-23-13(9)8-12-14(20)18-16(22)19(15(12)21)11-4-2-3-10(17)7-11/h2-8H,1H3,(H,18,20,22)/b12-8-.
What are the key properties of (5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 391.25 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1348601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).