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

C19H15BrN2O2S — CID 126383586

IUPAC(5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)C(=O)NC2=S)cc1
InChIInChI=1S/C19H15BrN2O2S/c1-2-12-5-9-15(10-6-12)22-18(24)16(17(23)21-19(22)25)11-13-3-7-14(20)8-4-13/h3-11H,2H2,1H3,(H,21,23,25)/b16-11+
InChIKeyUBQFNOKHFTYEGW-LFIBNONCSA-N
MW415.31 g/mol
LogP3.84
Rot. Bonds3

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

(5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 126383586) has the molecular formula C19H15BrN2O2S and a molecular weight of 415.31 g/mol. Its IUPAC name is (5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID126383586
Molecular FormulaC19H15BrN2O2S
Molecular Weight415.31 g/mol
Exact Mass414.00
IUPAC Name(5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)C(=O)NC2=S)cc1
InChIInChI=1S/C19H15BrN2O2S/c1-2-12-5-9-15(10-6-12)22-18(24)16(17(23)21-19(22)25)11-13-3-7-14(20)8-4-13/h3-11H,2H2,1H3,(H,21,23,25)/b16-11+
InChIKeyUBQFNOKHFTYEGW-LFIBNONCSA-N
XLogP3.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5E)-1-(4-ethylphenyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6069083
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3920866
1-(4-ethylphenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3916265
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124551848
5-[(3,4-diethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5129256
(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126383010
(5E)-5-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126386582
5-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6790659
(5E)-1-(4-bromophenyl)-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 99654332
(5Z)-1-(4-ethylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857075
5-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4027046
methyl 2-[2-bromo-4-[(E)-[1-(4-ethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 126387978

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 126383586) is (5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCc1ccc(N2C(=O)/C(=C/c3ccc(Br)cc3)C(=O)NC2=S)cc1.
What is the InChIKey of (5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is UBQFNOKHFTYEGW-LFIBNONCSA-N. The full InChI is InChI=1S/C19H15BrN2O2S/c1-2-12-5-9-15(10-6-12)22-18(24)16(17(23)21-19(22)25)11-13-3-7-14(20)8-4-13/h3-11H,2H2,1H3,(H,21,23,25)/b16-11+.
What are the key properties of (5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 415.31 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromophenyl)methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 126383586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).