amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate

C21H24Cl2N4S — CID 89369837

IUPACamino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate
SMILESC=C(/N=C(\SN)N1CCN(CCc2cccc(Cl)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N4S/c1-16(18-5-7-19(22)8-6-18)25-21(28-24)27-13-11-26(12-14-27)10-9-17-3-2-4-20(23)15-17/h2-8,15H,1,9-14,24H2/b25-21-
InChIKeyQGWJMYNKKOAYGA-DAFNUICNSA-N
MW435.42 g/mol
LogP4.79
Rot. Bonds5

About amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate

amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate (PubChem CID 89369837) has the molecular formula C21H24Cl2N4S and a molecular weight of 435.42 g/mol. Its IUPAC name is amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate.

Molecular Properties

Compound Nameamino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate
PubChem CID89369837
Molecular FormulaC21H24Cl2N4S
Molecular Weight435.42 g/mol
Exact Mass434.11
IUPAC Nameamino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate
SMILESC=C(/N=C(\SN)N1CCN(CCc2cccc(Cl)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24Cl2N4S/c1-16(18-5-7-19(22)8-6-18)25-21(28-24)27-13-11-26(12-14-27)10-9-17-3-2-4-20(23)15-17/h2-8,15H,1,9-14,24H2/b25-21-
InChIKeyQGWJMYNKKOAYGA-DAFNUICNSA-N
XLogP4.79
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.79
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-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate?
The IUPAC name of amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate (CID 89369837) is amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate.
What is the SMILES notation for amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate?
The canonical SMILES for amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate is C=C(/N=C(\SN)N1CCN(CCc2cccc(Cl)c2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate?
The InChIKey is QGWJMYNKKOAYGA-DAFNUICNSA-N. The full InChI is InChI=1S/C21H24Cl2N4S/c1-16(18-5-7-19(22)8-6-18)25-21(28-24)27-13-11-26(12-14-27)10-9-17-3-2-4-20(23)15-17/h2-8,15H,1,9-14,24H2/b25-21-.
What are the key properties of amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate?
amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate has a molecular weight of 435.42 g/mol, XLogP of 4.79, 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-(3-chlorophenyl)ethyl]piperazine-1-carboximidothioate is sourced from PubChem (CID 89369837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).