amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate

C21H24ClFN4S — CID 89369835

IUPACamino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate
SMILESC=C(/N=C(\SN)N1CCN(CCc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN4S/c1-16(18-4-6-19(22)7-5-18)25-21(28-24)27-14-12-26(13-15-27)11-10-17-2-8-20(23)9-3-17/h2-9H,1,10-15,24H2/b25-21-
InChIKeyLPLZTOGMBOTHHG-DAFNUICNSA-N
MW418.97 g/mol
LogP4.27
Rot. Bonds5

About amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate

amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate (PubChem CID 89369835) has the molecular formula C21H24ClFN4S and a molecular weight of 418.97 g/mol. Its IUPAC name is amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate.

Molecular Properties

Compound Nameamino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate
PubChem CID89369835
Molecular FormulaC21H24ClFN4S
Molecular Weight418.97 g/mol
Exact Mass418.14
IUPAC Nameamino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate
SMILESC=C(/N=C(\SN)N1CCN(CCc2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN4S/c1-16(18-4-6-19(22)7-5-18)25-21(28-24)27-14-12-26(13-15-27)11-10-17-2-8-20(23)9-3-17/h2-9H,1,10-15,24H2/b25-21-
InChIKeyLPLZTOGMBOTHHG-DAFNUICNSA-N
XLogP4.27
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate?
The IUPAC name of amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate (CID 89369835) is amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate.
What is the SMILES notation for amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate?
The canonical SMILES for amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate is C=C(/N=C(\SN)N1CCN(CCc2ccc(F)cc2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate?
The InChIKey is LPLZTOGMBOTHHG-DAFNUICNSA-N. The full InChI is InChI=1S/C21H24ClFN4S/c1-16(18-4-6-19(22)7-5-18)25-21(28-24)27-14-12-26(13-15-27)11-10-17-2-8-20(23)9-3-17/h2-9H,1,10-15,24H2/b25-21-.
What are the key properties of amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate?
amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate has a molecular weight of 418.97 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboximidothioate is sourced from PubChem (CID 89369835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).