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

C10H8N2O4S — CID 14366971

IUPAC5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(CO)o1
InChIInChI=1S/C10H8N2O4S/c13-4-6-2-1-5(16-6)3-7-8(14)11-10(17)12-9(7)15/h1-3,13H,4H2,(H2,11,12,14,15,17)
InChIKeyGRWDXYPYWINIKV-UHFFFAOYSA-N
MW252.25 g/mol
LogP-0.31
Rot. Bonds2

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

5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 14366971) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID14366971
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESO=C1NC(=S)NC(=O)C1=Cc1ccc(CO)o1
InChIInChI=1S/C10H8N2O4S/c13-4-6-2-1-5(16-6)3-7-8(14)11-10(17)12-9(7)15/h1-3,13H,4H2,(H2,11,12,14,15,17)
InChIKeyGRWDXYPYWINIKV-UHFFFAOYSA-N
XLogP-0.31
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
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

5-[(5-cyclohexylsulfanylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 46254801
(3Z)-3,6-bis[[5-(hydroxymethyl)furan-2-yl]methylidene]piperazine-2,5-dione
CID 5359161
sodium 5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-sulfonate
CID 23676672
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
5-[[5-(3-prop-2-ynoylphenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 73389363
ethyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3948974
prop-2-enyl 2-chloro-5-[5-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 6737591
5-[[5-(2,6-dibromo-4-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1105595
5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1102775
(5E)-5-[(5-iodofuran-2-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 682640

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 14366971) is 5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is O=C1NC(=S)NC(=O)C1=Cc1ccc(CO)o1.
What is the InChIKey of 5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is GRWDXYPYWINIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c13-4-6-2-1-5(16-6)3-7-8(14)11-10(17)12-9(7)15/h1-3,13H,4H2,(H2,11,12,14,15,17).
What are the key properties of 5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 252.25 g/mol, XLogP of -0.31, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(hydroxymethyl)furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 14366971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).