(5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione

C23H24N2O4S — CID 46254791

IUPAC(5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(c1ccccc1)N1C(=O)NC(=O)/C(=C/c2ccc(SC3CCCCC3)o2)C1=O
InChIInChI=1S/C23H24N2O4S/c1-15(16-8-4-2-5-9-16)25-22(27)19(21(26)24-23(25)28)14-17-12-13-20(29-17)30-18-10-6-3-7-11-18/h2,4-5,8-9,12-15,18H,3,6-7,10-11H2,1H3,(H,24,26,28)/b19-14-
InChIKeyQYSBPWNJJDPGPG-RGEXLXHISA-N
MW424.52 g/mol
LogP4.93
Rot. Bonds5

About (5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 46254791) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is (5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
PubChem CID46254791
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name(5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(c1ccccc1)N1C(=O)NC(=O)/C(=C/c2ccc(SC3CCCCC3)o2)C1=O
InChIInChI=1S/C23H24N2O4S/c1-15(16-8-4-2-5-9-16)25-22(27)19(21(26)24-23(25)28)14-17-12-13-20(29-17)30-18-10-6-3-7-11-18/h2,4-5,8-9,12-15,18H,3,6-7,10-11H2,1H3,(H,24,26,28)/b19-14-
InChIKeyQYSBPWNJJDPGPG-RGEXLXHISA-N
XLogP4.93
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.93
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'}

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Related Compounds

(5Z)-1-(4-bromophenyl)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 46254824
5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46254801
(5Z)-1-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 882762
(5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 45105225
(5Z)-5-[(4-oxochromen-3-yl)methylidene]-1-[(1S)-1-phenylethyl]-1,3-diazinane-2,4,6-trione
CID 51660255
5-[(1-benzylindol-3-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 4689060
(5Z)-5-[[2-(4-acetylpiperazin-1-yl)-5-nitrophenyl]methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 66522573
(5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 56726996
1-(4-fluorophenyl)-5-[(5-phenylsulfanylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893458
(5E)-1-cyclohexyl-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126167577
(5Z)-5-[(5-benzylsulfanylfuran-2-yl)methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 46257298
5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 4287034

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione (CID 46254791) is (5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione is CC(c1ccccc1)N1C(=O)NC(=O)/C(=C/c2ccc(SC3CCCCC3)o2)C1=O.
What is the InChIKey of (5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is QYSBPWNJJDPGPG-RGEXLXHISA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-15(16-8-4-2-5-9-16)25-22(27)19(21(26)24-23(25)28)14-17-12-13-20(29-17)30-18-10-6-3-7-11-18/h2,4-5,8-9,12-15,18H,3,6-7,10-11H2,1H3,(H,24,26,28)/b19-14-.
What are the key properties of (5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 424.52 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 46254791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).