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

C23H19F2NOS2 — CID 166176770

IUPACprop-2-enyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
SMILESC=CCSC(=S)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C23H19F2NOS2/c1-2-11-29-23(28)26-14-18(12-16-7-3-5-9-20(16)24)22(27)19(15-26)13-17-8-4-6-10-21(17)25/h2-10,12-13H,1,11,14-15H2/b18-12+,19-13+
InChIKeyGYLGZJVIMPFBEP-KLCVKJMQSA-N
MW427.54 g/mol
LogP5.52
Rot. Bonds4

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

prop-2-enyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate (PubChem CID 166176770) 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[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate.

Molecular Properties

Compound Nameprop-2-enyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
PubChem CID166176770
Molecular FormulaC23H19F2NOS2
Molecular Weight427.54 g/mol
Exact Mass427.09
IUPAC Nameprop-2-enyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate
SMILESC=CCSC(=S)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C23H19F2NOS2/c1-2-11-29-23(28)26-14-18(12-16-7-3-5-9-20(16)24)22(27)19(15-26)13-17-8-4-6-10-21(17)25/h2-10,12-13H,1,11,14-15H2/b18-12+,19-13+
InChIKeyGYLGZJVIMPFBEP-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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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The IUPAC name of prop-2-enyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate (CID 166176770) is prop-2-enyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate.
What is the SMILES notation for prop-2-enyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The canonical SMILES for prop-2-enyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate is C=CCSC(=S)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1.
What is the InChIKey of prop-2-enyl (3E,5E)-3,5-bis[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
The InChIKey is GYLGZJVIMPFBEP-KLCVKJMQSA-N. The full InChI is InChI=1S/C23H19F2NOS2/c1-2-11-29-23(28)26-14-18(12-16-7-3-5-9-20(16)24)22(27)19(15-26)13-17-8-4-6-10-21(17)25/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[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate?
prop-2-enyl (3E,5E)-3,5-bis[(2-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[(2-fluorophenyl)methylidene]-4-oxopiperidine-1-carbodithioate is sourced from PubChem (CID 166176770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).