(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C19H8F6N2O3S — CID 168917604

IUPAC(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)o1
InChIInChI=1S/C19H8F6N2O3S/c1-2-12-3-4-13(30-12)8-14-15(28)26-17(31)27(16(14)29)11-6-9(18(20,21)22)5-10(7-11)19(23,24)25/h1,3-8H,(H,26,28,31)/b14-8+
InChIKeyIEIUVVQXWFJMGU-RIYZIHGNSA-N
MW458.34 g/mol
LogP4.13
Rot. Bonds2

About (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 168917604) has the molecular formula C19H8F6N2O3S and a molecular weight of 458.34 g/mol. Its IUPAC name is (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID168917604
Molecular FormulaC19H8F6N2O3S
Molecular Weight458.34 g/mol
Exact Mass458.02
IUPAC Name(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESC#Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)o1
InChIInChI=1S/C19H8F6N2O3S/c1-2-12-3-4-13(30-12)8-14-15(28)26-17(31)27(16(14)29)11-6-9(18(20,21)22)5-10(7-11)19(23,24)25/h1,3-8H,(H,26,28,31)/b14-8+
InChIKeyIEIUVVQXWFJMGU-RIYZIHGNSA-N
XLogP4.13
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[5-(dimethylamino)furan-2-yl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126235726
2-[5-[(E)-[4,6-dioxo-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 126256229
(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-bromofuran-2-yl)methylidene]-1-(4-bromophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 94842030
(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 59648838
(5Z)-1-(4-bromophenyl)-5-[(5-piperidin-1-ylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2276834
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126258526
3-[5-[(5-methylfuran-2-yl)methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 5039856
1-(4-methoxyphenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2870643
5-[[5-[4-chloro-3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1018164
(5E)-5-[[5-(diethylamino)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1281228
(5E)-5-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-1-(4-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1114711

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 168917604) is (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is C#Cc1ccc(/C=C2\C(=O)NC(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)o1.
What is the InChIKey of (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is IEIUVVQXWFJMGU-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H8F6N2O3S/c1-2-12-3-4-13(30-12)8-14-15(28)26-17(31)27(16(14)29)11-6-9(18(20,21)22)5-10(7-11)19(23,24)25/h1,3-8H,(H,26,28,31)/b14-8+.
What are the key properties of (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 458.34 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(5-ethynylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 168917604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).