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

C22H27ClN4S — CID 89369830

IUPACamino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate
SMILESC=C(/N=C(\SN)N1CCN(CCc2cccc(C)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4S/c1-17-4-3-5-19(16-17)10-11-26-12-14-27(15-13-26)22(28-24)25-18(2)20-6-8-21(23)9-7-20/h3-9,16H,2,10-15,24H2,1H3/b25-22-
InChIKeyUXOKZCLJMXNQBZ-LVWGJNHUSA-N
MW415.01 g/mol
LogP4.44
Rot. Bonds5

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

amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate (PubChem CID 89369830) has the molecular formula C22H27ClN4S and a molecular weight of 415.01 g/mol. Its IUPAC name is amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate.

Molecular Properties

Compound Nameamino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate
PubChem CID89369830
Molecular FormulaC22H27ClN4S
Molecular Weight415.01 g/mol
Exact Mass414.16
IUPAC Nameamino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate
SMILESC=C(/N=C(\SN)N1CCN(CCc2cccc(C)c2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H27ClN4S/c1-17-4-3-5-19(16-17)10-11-26-12-14-27(15-13-26)22(28-24)25-18(2)20-6-8-21(23)9-7-20/h3-9,16H,2,10-15,24H2,1H3/b25-22-
InChIKeyUXOKZCLJMXNQBZ-LVWGJNHUSA-N
XLogP4.44
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.01
LogP ≤ 54.44
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-methylphenyl)ethyl]piperazine-1-carboximidothioate?
The IUPAC name of amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate (CID 89369830) is amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate.
What is the SMILES notation for amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate?
The canonical SMILES for amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate is C=C(/N=C(\SN)N1CCN(CCc2cccc(C)c2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate?
The InChIKey is UXOKZCLJMXNQBZ-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H27ClN4S/c1-17-4-3-5-19(16-17)10-11-26-12-14-27(15-13-26)22(28-24)25-18(2)20-6-8-21(23)9-7-20/h3-9,16H,2,10-15,24H2,1H3/b25-22-.
What are the key properties of amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate?
amino N-[1-(4-chlorophenyl)ethenyl]-4-[2-(3-methylphenyl)ethyl]piperazine-1-carboximidothioate has a molecular weight of 415.01 g/mol, XLogP of 4.44, 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-methylphenyl)ethyl]piperazine-1-carboximidothioate is sourced from PubChem (CID 89369830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).