(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C20H18BrN3O3S — CID 2276834

IUPAC(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(N2CCCCC2)o1
InChIInChI=1S/C20H18BrN3O3S/c21-13-4-6-14(7-5-13)24-19(26)16(18(25)22-20(24)28)12-15-8-9-17(27-15)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,22,25,28)/b16-12-
InChIKeyDXWDBHPDAXXHDW-VBKFSLOCSA-N
MW460.35 g/mol
LogP3.86
Rot. Bonds3

About (5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 2276834) has the molecular formula C20H18BrN3O3S and a molecular weight of 460.35 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID2276834
Molecular FormulaC20H18BrN3O3S
Molecular Weight460.35 g/mol
Exact Mass459.03
IUPAC Name(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(N2CCCCC2)o1
InChIInChI=1S/C20H18BrN3O3S/c21-13-4-6-14(7-5-13)24-19(26)16(18(25)22-20(24)28)12-15-8-9-17(27-15)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,22,25,28)/b16-12-
InChIKeyDXWDBHPDAXXHDW-VBKFSLOCSA-N
XLogP3.86
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(5Z)-1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2289438
(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 94842030
5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 985205
(5E)-5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126106867
1-(4-fluorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1344352
1-(4-bromophenyl)-5-(piperidin-1-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1301129
(5E)-1-(3,4-dichlorophenyl)-5-[(5-pyrrolidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6513456
1-(1,3-benzodioxol-5-yl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1271427
1-(2,3-dichlorophenyl)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1348210
5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-1-(4-ethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3920866
(4Z)-4-[[5-(azepan-1-yl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6386947
1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 880443

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 2276834) is (5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(N2CCCCC2)o1.
What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is DXWDBHPDAXXHDW-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H18BrN3O3S/c21-13-4-6-14(7-5-13)24-19(26)16(18(25)22-20(24)28)12-15-8-9-17(27-15)23-10-2-1-3-11-23/h4-9,12H,1-3,10-11H2,(H,22,25,28)/b16-12-.
What are the key properties of (5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 460.35 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 2276834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).