5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H16N2O3S2 — CID 46254801

IUPAC5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(SC2CCCCC2)o1
InChIInChI=1S/C15H16N2O3S2/c18-13-11(14(19)17-15(21)16-13)8-9-6-7-12(20-9)22-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,16,17,18,19,21)
InChIKeyFWPUSTLFWANHOT-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.62
Rot. Bonds3

About 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 46254801) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID46254801
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC Name5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(SC2CCCCC2)o1
InChIInChI=1S/C15H16N2O3S2/c18-13-11(14(19)17-15(21)16-13)8-9-6-7-12(20-9)22-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,16,17,18,19,21)
InChIKeyFWPUSTLFWANHOT-UHFFFAOYSA-N
XLogP2.62
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.62
H-Bond Donors ≤ 52
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'}

Analyze 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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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
(5Z)-5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-1-(1-phenylethyl)-1,3-diazinane-2,4,6-trione
CID 46254791
5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 14366971
5-[(5-naphthalen-1-ylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46254802
5-[[5-(3-aminophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389287
2-sulfanylidene-5-[[5-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]furan-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 21234037
sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate
CID 23676672
cyclohexyl 3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 50887798
5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389363
(6E)-2-(1-adamantyl)-6-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46254988
(5Z)-1-cyclohexyl-5-[(5-methylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 882762
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102775

Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 46254801) is 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(SC2CCCCC2)o1.
What is the InChIKey of 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is FWPUSTLFWANHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c18-13-11(14(19)17-15(21)16-13)8-9-6-7-12(20-9)22-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,16,17,18,19,21).
What are the key properties of 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 336.44 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 46254801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).