prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate

C23H19F2NOS2 — CID 166176752

IUPACprop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
SMILESC=CCSC(=S)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C23H19F2NOS2/c1-2-11-29-23(28)26-14-18(12-16-3-7-20(24)8-4-16)22(27)19(15-26)13-17-5-9-21(25)10-6-17/h2-10,12-13H,1,11,14-15H2/b18-12+,19-13+
InChIKeyFEMGBWFOFGTMAC-KLCVKJMQSA-N
MW427.54 g/mol
LogP5.52
Rot. Bonds4

About prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate

prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate (PubChem CID 166176752) has the molecular formula C23H19F2NOS2 and a molecular weight of 427.54 g/mol. Its IUPAC name is prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate.

Molecular Properties

Compound Nameprop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
PubChem CID166176752
Molecular FormulaC23H19F2NOS2
Molecular Weight427.54 g/mol
Exact Mass427.09
IUPAC Nameprop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
SMILESC=CCSC(=S)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1
InChIInChI=1S/C23H19F2NOS2/c1-2-11-29-23(28)26-14-18(12-16-3-7-20(24)8-4-16)22(27)19(15-26)13-17-5-9-21(25)10-6-17/h2-10,12-13H,1,11,14-15H2/b18-12+,19-13+
InChIKeyFEMGBWFOFGTMAC-KLCVKJMQSA-N
XLogP5.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 2327494
(3e,5e)-3,5-Bis(2-fluorobenzylidene)-1-ethyl-piperidin-4-one
CID 20416687
(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 23947491
(3E,5E)-1-ethyl-3,5-bis[(4-fluorophenyl)methylidene]piperidin-4-one
CID 15507192
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-[3-(2-methoxyethylsulfanyl)propanoyl]piperidin-4-one
CID 127034552
(3E,5E)-1-ethyl-3,5-bis[(2,4,5-trifluorophenyl)methylidene]piperidin-4-one
CID 137637999
(3E,5E)-3,5-bis[(2,4-difluorophenyl)methylidene]-1-ethylpiperidin-4-one
CID 137639841
(3E,5E)-3,5-bis[(3,5-difluorophenyl)methylidene]-1-ethylpiperidin-4-one
CID 137641660
(3E,5E)-1-methyl-3,5-bis[(2,4,6-trifluorophenyl)methylidene]piperidin-4-one
CID 137652705
(3E,5E)-1-methyl-3,5-bis[(2,4,5-trifluorophenyl)methylidene]piperidin-4-one
CID 137657470
(3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-1-methylpiperidin-4-one
CID 1928589
(3-Oxo-1,3-diphenylpropyl) piperidine-1-carbodithioate
CID 11696362

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The IUPAC name of prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate (CID 166176752) is prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate.
What is the SMILES notation for prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The canonical SMILES for prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate is C=CCSC(=S)N1C/C(=C\c2ccc(F)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1.
What is the InChIKey of prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The InChIKey is FEMGBWFOFGTMAC-KLCVKJMQSA-N. The full InChI is InChI=1S/C23H19F2NOS2/c1-2-11-29-23(28)26-14-18(12-16-3-7-20(24)8-4-16)22(27)19(15-26)13-17-5-9-21(25)10-6-17/h2-10,12-13H,1,11,14-15H2/b18-12+,19-13+.
What are the key properties of prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate has a molecular weight of 427.54 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3E,5E)-3,5-bis[(4-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate is sourced from PubChem (CID 166176752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).