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

C17H12F2N2O3S — CID 21208584

IUPAC5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc(-c3ccc(F)cc3F)o2)C(=O)N(C)C1=S
InChIInChI=1S/C17H12F2N2O3S/c1-20-15(22)12(16(23)21(2)17(20)25)8-10-4-6-14(24-10)11-5-3-9(18)7-13(11)19/h3-8H,1-2H3
InChIKeyARKYMADJZRTRCU-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.82
Rot. Bonds2

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

5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 21208584) has the molecular formula C17H12F2N2O3S and a molecular weight of 362.36 g/mol. Its IUPAC name is 5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID21208584
Molecular FormulaC17H12F2N2O3S
Molecular Weight362.36 g/mol
Exact Mass362.05
IUPAC Name5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN1C(=O)C(=Cc2ccc(-c3ccc(F)cc3F)o2)C(=O)N(C)C1=S
InChIInChI=1S/C17H12F2N2O3S/c1-20-15(22)12(16(23)21(2)17(20)25)8-10-4-6-14(24-10)11-5-3-9(18)7-13(11)19/h3-8H,1-2H3
InChIKeyARKYMADJZRTRCU-UHFFFAOYSA-N
XLogP2.82
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.82
H-Bond Donors ≤ 50
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

6-[(5Z)-5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 58644667
(E)-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enoate
CID 7164671
5-[[5-(4-fluoro-2-hydroxyphenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 24856274
1,3-dimethyl-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 880443
2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 700355
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-methyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7333845
acetic acid;2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 171155157
(2E)-2-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 5290947
(5Z)-5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylideneimidazolidin-4-one
CID 2180986
5-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 134093711
ethyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1344390

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 21208584) is 5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is CN1C(=O)C(=Cc2ccc(-c3ccc(F)cc3F)o2)C(=O)N(C)C1=S.
What is the InChIKey of 5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is ARKYMADJZRTRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O3S/c1-20-15(22)12(16(23)21(2)17(20)25)8-10-4-6-14(24-10)11-5-3-9(18)7-13(11)19/h3-8H,1-2H3.
What are the key properties of 5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione?
5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 362.36 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2,4-difluorophenyl)furan-2-yl]methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 21208584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).