(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C17H13BrN2O2S2 — CID 1329941

IUPAC(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(Br)ccc1N1C(=O)/C(=C\c2sccc2C)C(=O)NC1=S
InChIInChI=1S/C17H13BrN2O2S2/c1-9-5-6-24-14(9)8-12-15(21)19-17(23)20(16(12)22)13-4-3-11(18)7-10(13)2/h3-8H,1-2H3,(H,19,21,23)/b12-8-
InChIKeyJLNPOBNXLAERPD-WQLSENKSSA-N
MW421.34 g/mol
LogP3.96
Rot. Bonds2

About (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1329941) has the molecular formula C17H13BrN2O2S2 and a molecular weight of 421.34 g/mol. Its IUPAC name is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1329941
Molecular FormulaC17H13BrN2O2S2
Molecular Weight421.34 g/mol
Exact Mass419.96
IUPAC Name(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1cc(Br)ccc1N1C(=O)/C(=C\c2sccc2C)C(=O)NC1=S
InChIInChI=1S/C17H13BrN2O2S2/c1-9-5-6-24-14(9)8-12-15(21)19-17(23)20(16(12)22)13-4-3-11(18)7-10(13)2/h3-8H,1-2H3,(H,19,21,23)/b12-8-
InChIKeyJLNPOBNXLAERPD-WQLSENKSSA-N
XLogP3.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.34
LogP ≤ 53.96
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-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

(5E)-1-(4-bromo-2-methylphenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 5345893
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361001
(5Z)-1-(3-bromophenyl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1348601
1-(3-chloro-4-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1021320
(5E)-1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258590
1-(4-bromo-2-methylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2897446
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854601
1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1361231
(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
(5E)-5-[(4-bromothiophen-2-yl)methylidene]-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126236156
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50865744

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1329941) is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1cc(Br)ccc1N1C(=O)/C(=C\c2sccc2C)C(=O)NC1=S.
What is the InChIKey of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is JLNPOBNXLAERPD-WQLSENKSSA-N. The full InChI is InChI=1S/C17H13BrN2O2S2/c1-9-5-6-24-14(9)8-12-15(21)19-17(23)20(16(12)22)13-4-3-11(18)7-10(13)2/h3-8H,1-2H3,(H,19,21,23)/b12-8-.
What are the key properties of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 421.34 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1329941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).