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

C17H13BrN2O3S — CID 1361001

IUPAC(5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)o1
InChIInChI=1S/C17H13BrN2O3S/c1-9-7-11(18)4-6-14(9)20-16(22)13(15(21)19-17(20)24)8-12-5-3-10(2)23-12/h3-8H,1-2H3,(H,19,21,24)/b13-8-
InChIKeyKJPJKKOYAVAXNS-JYRVWZFOSA-N
MW405.27 g/mol
LogP3.49
Rot. Bonds2

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

(5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1361001) has the molecular formula C17H13BrN2O3S and a molecular weight of 405.27 g/mol. Its IUPAC name is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1361001
Molecular FormulaC17H13BrN2O3S
Molecular Weight405.27 g/mol
Exact Mass403.98
IUPAC Name(5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)o1
InChIInChI=1S/C17H13BrN2O3S/c1-9-7-11(18)4-6-14(9)20-16(22)13(15(21)19-17(20)24)8-12-5-3-10(2)23-12/h3-8H,1-2H3,(H,19,21,24)/b13-8-
InChIKeyKJPJKKOYAVAXNS-JYRVWZFOSA-N
XLogP3.49
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(5E)-1-(2,4-dimethylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126138140
1-(2-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3638426
(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-[(3-methylthiophen-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1329941
(5E)-1-(4-bromo-2-methylphenyl)-5-[(4-methoxy-2-methylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2258590
1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
1-(4-bromo-2-methylphenyl)-5-[(1-phenylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2897446
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126148188
(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 94842030
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854601
3-[5-[(5-methylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5039856
5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1-(2,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4002961

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1361001) is (5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is Cc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3C)C2=O)o1.
What is the InChIKey of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is KJPJKKOYAVAXNS-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H13BrN2O3S/c1-9-7-11(18)4-6-14(9)20-16(22)13(15(21)19-17(20)24)8-12-5-3-10(2)23-12/h3-8H,1-2H3,(H,19,21,24)/b13-8-.
What are the key properties of (5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 405.27 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-(4-bromo-2-methylphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1361001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).