(5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H13BrN2O2S — CID 1361040

IUPAC(5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C\C=C\c1ccccc1
InChIInChI=1S/C19H13BrN2O2S/c20-14-9-5-10-15(12-14)22-18(24)16(17(23)21-19(22)25)11-4-8-13-6-2-1-3-7-13/h1-12H,(H,21,23,25)/b8-4+,16-11-
InChIKeyXROASQHSRJPQKM-MAHQCVNESA-N
MW413.30 g/mol
LogP3.84
Rot. Bonds3

About (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1361040) has the molecular formula C19H13BrN2O2S and a molecular weight of 413.30 g/mol. Its IUPAC name is (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1361040
Molecular FormulaC19H13BrN2O2S
Molecular Weight413.30 g/mol
Exact Mass411.99
IUPAC Name(5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C\C=C\c1ccccc1
InChIInChI=1S/C19H13BrN2O2S/c20-14-9-5-10-15(12-14)22-18(24)16(17(23)21-19(22)25)11-4-8-13-6-2-1-3-7-13/h1-12H,(H,21,23,25)/b8-4+,16-11-
InChIKeyXROASQHSRJPQKM-MAHQCVNESA-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 ≤ 500413.30
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'}

Analyze (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-cinnamylidene-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)benzoic acid
CID 4237921
5-cinnamylidene-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 878109
(5Z)-1-(2-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1387099
1-(3-bromophenyl)-5-[(4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6752017
1-(3-bromophenyl)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6752015
1-(3-chlorophenyl)-5-[3-(2-nitrophenyl)prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1356859
(5Z)-1-(3-bromophenyl)-5-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5345892
5-cinnamylidene-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 741459
(2S)-2-[2-[(E)-[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]phenoxy]propanoic acid
CID 126197500
2-[4-[[1-(3-bromophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-chlorophenoxy]acetic acid
CID 2896960
(5E)-5-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5344589
1-(4-chlorophenyl)-5-[[4-(2-phenylethenyl)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91453424

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1361040) is (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2cccc(Br)c2)C(=O)/C1=C\C=C\c1ccccc1.
What is the InChIKey of (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is XROASQHSRJPQKM-MAHQCVNESA-N. The full InChI is InChI=1S/C19H13BrN2O2S/c20-14-9-5-10-15(12-14)22-18(24)16(17(23)21-19(22)25)11-4-8-13-6-2-1-3-7-13/h1-12H,(H,21,23,25)/b8-4+,16-11-.
What are the key properties of (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 413.30 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 (5Z)-1-(3-bromophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1361040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).