5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C18H11BrCl2N2O3S — CID 126049010

IUPAC5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C18H11BrCl2N2O3S/c19-11-3-1-9(2-4-11)8-26-15-10(5-12(20)7-14(15)21)6-13-16(24)22-18(27)23-17(13)25/h1-7H,8H2,(H2,22,23,24,25,27)
InChIKeyNOLYYUOUWOGUMV-UHFFFAOYSA-N
MW486.17 g/mol
LogP4.25
Rot. Bonds4

About 5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126049010) has the molecular formula C18H11BrCl2N2O3S and a molecular weight of 486.17 g/mol. Its IUPAC name is 5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126049010
Molecular FormulaC18H11BrCl2N2O3S
Molecular Weight486.17 g/mol
Exact Mass483.91
IUPAC Name5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1
InChIInChI=1S/C18H11BrCl2N2O3S/c19-11-3-1-9(2-4-11)8-26-15-10(5-12(20)7-14(15)21)6-13-16(24)22-18(27)23-17(13)25/h1-7H,8H2,(H2,22,23,24,25,27)
InChIKeyNOLYYUOUWOGUMV-UHFFFAOYSA-N
XLogP4.25
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.17
LogP ≤ 54.25
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[3,5-dibromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126048077
(5E)-5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126052000
5-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126047615
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-2-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055366
5-[[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126056204
5-[[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126056370
(5E)-5-[[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126050088
[2,4-dichloro-6-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126075569
5-[[3,5-dichloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055002
5-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1363315
(5E)-5-[(3,5-dichloro-2-phenylmethoxyphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053457
4-[[2,4-dichloro-6-[(E)-[1-(4-hydroxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126076891

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126049010) is 5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)cc(Cl)c1OCc1ccc(Br)cc1.
What is the InChIKey of 5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is NOLYYUOUWOGUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrCl2N2O3S/c19-11-3-1-9(2-4-11)8-26-15-10(5-12(20)7-14(15)21)6-13-16(24)22-18(27)23-17(13)25/h1-7H,8H2,(H2,22,23,24,25,27).
What are the key properties of 5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 486.17 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-bromophenyl)methoxy]-3,5-dichlorophenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126049010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).