(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

C23H17F6N3O2S — CID 59648838

IUPAC(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc(/C=C/C=C2\C(=O)NC(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C23H17F6N3O2S/c1-31(2)16-8-6-13(7-9-16)4-3-5-18-19(33)30-21(35)32(20(18)34)17-11-14(22(24,25)26)10-15(12-17)23(27,28)29/h3-12H,1-2H3,(H,30,33,35)/b4-3+,18-5+
InChIKeyVOMYZVFVPHVZIR-FKKWJZCKSA-N
MW513.46 g/mol
LogP5.18
Rot. Bonds4

About (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione

(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 59648838) has the molecular formula C23H17F6N3O2S and a molecular weight of 513.46 g/mol. Its IUPAC name is (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID59648838
Molecular FormulaC23H17F6N3O2S
Molecular Weight513.46 g/mol
Exact Mass513.09
IUPAC Name(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCN(C)c1ccc(/C=C/C=C2\C(=O)NC(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1
InChIInChI=1S/C23H17F6N3O2S/c1-31(2)16-8-6-13(7-9-16)4-3-5-18-19(33)30-21(35)32(20(18)34)17-11-14(22(24,25)26)10-15(12-17)23(27,28)29/h3-12H,1-2H3,(H,30,33,35)/b4-3+,18-5+
InChIKeyVOMYZVFVPHVZIR-FKKWJZCKSA-N
XLogP5.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.46
LogP ≤ 55.18
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': 'anil_di_alk_B(251)', '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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Frequently Asked Questions

What is the IUPAC name of (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (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) is (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is CN(C)c1ccc(/C=C/C=C2\C(=O)NC(=S)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2=O)cc1.
What is the InChIKey of (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is VOMYZVFVPHVZIR-FKKWJZCKSA-N. The full InChI is InChI=1S/C23H17F6N3O2S/c1-31(2)16-8-6-13(7-9-16)4-3-5-18-19(33)30-21(35)32(20(18)34)17-11-14(22(24,25)26)10-15(12-17)23(27,28)29/h3-12H,1-2H3,(H,30,33,35)/b4-3+,18-5+.
What are the key properties of (5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5E)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 513.46 g/mol, XLogP of 5.18, 4 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-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 59648838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).