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

C19H18FN3O3S — CID 1281228

IUPAC(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1
InChIInChI=1S/C19H18FN3O3S/c1-3-22(4-2)16-10-9-14(26-16)11-15-17(24)21-19(27)23(18(15)25)13-7-5-12(20)6-8-13/h5-11H,3-4H2,1-2H3,(H,21,24,27)/b15-11+
InChIKeyRTTYDINDKZRLFW-RVDMUPIBSA-N
MW387.44 g/mol
LogP3.10
Rot. Bonds5

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

(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 1281228) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID1281228
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1
InChIInChI=1S/C19H18FN3O3S/c1-3-22(4-2)16-10-9-14(26-16)11-15-17(24)21-19(27)23(18(15)25)13-7-5-12(20)6-8-13/h5-11H,3-4H2,1-2H3,(H,21,24,27)/b15-11+
InChIKeyRTTYDINDKZRLFW-RVDMUPIBSA-N
XLogP3.10
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.10
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

5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 71437328
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1368822
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126394497
(5Z)-1-(4-chlorophenyl)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1367515
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1004188
(5Z)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 21229839
(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-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114711
5-[[4-(diethylamino)-2-methoxyphenyl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1414409
5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 131852984
(5Z)-1-(4-fluorophenyl)-5-[[5-[3-(methylamino)phenyl]furan-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 143088601
(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 94842030

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 1281228) is (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is CCN(CC)c1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)o1.
What is the InChIKey of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is RTTYDINDKZRLFW-RVDMUPIBSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-3-22(4-2)16-10-9-14(26-16)11-15-17(24)21-19(27)23(18(15)25)13-7-5-12(20)6-8-13/h5-11H,3-4H2,1-2H3,(H,21,24,27)/b15-11+.
What are the key properties of (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 387.44 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 1281228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).