(E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide

C15H17FN2OS — CID 5400211

IUPAC(E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCCCC1
InChIInChI=1S/C15H17FN2OS/c16-13-7-4-12(5-8-13)6-9-14(19)17-15(20)18-10-2-1-3-11-18/h4-9H,1-3,10-11H2,(H,17,19,20)/b9-6+
InChIKeyHJZVFUFEBIDVIF-RMKNXTFCSA-N
MW292.38 g/mol
LogP2.73
Rot. Bonds2

About (E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide

(E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide (PubChem CID 5400211) has the molecular formula C15H17FN2OS and a molecular weight of 292.38 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
PubChem CID5400211
Molecular FormulaC15H17FN2OS
Molecular Weight292.38 g/mol
Exact Mass292.10
IUPAC Name(E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCCCC1
InChIInChI=1S/C15H17FN2OS/c16-13-7-4-12(5-8-13)6-9-14(19)17-15(20)18-10-2-1-3-11-18/h4-9H,1-3,10-11H2,(H,17,19,20)/b9-6+
InChIKeyHJZVFUFEBIDVIF-RMKNXTFCSA-N
XLogP2.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide (CID 5400211) is (E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)NC(=S)N1CCCCC1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide?
The InChIKey is HJZVFUFEBIDVIF-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H17FN2OS/c16-13-7-4-12(5-8-13)6-9-14(19)17-15(20)18-10-2-1-3-11-18/h4-9H,1-3,10-11H2,(H,17,19,20)/b9-6+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide has a molecular weight of 292.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(piperidine-1-carbothioyl)prop-2-enamide is sourced from PubChem (CID 5400211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).