(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine

C19H22ClN3S — CID 5343124

IUPAC(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine
SMILESCSc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C19H22ClN3S/c1-24-18-8-6-16(7-9-18)14-21-23-12-10-22(11-13-23)15-17-4-2-3-5-19(17)20/h2-9,14H,10-13,15H2,1H3/b21-14+
InChIKeyVSPYOMHNIGPCBZ-KGENOOAVSA-N
MW359.93 g/mol
LogP4.21
Rot. Bonds5

About (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine

(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine (PubChem CID 5343124) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine
PubChem CID5343124
Molecular FormulaC19H22ClN3S
Molecular Weight359.93 g/mol
Exact Mass359.12
IUPAC Name(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine
SMILESCSc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C19H22ClN3S/c1-24-18-8-6-16(7-9-18)14-21-23-12-10-22(11-13-23)15-17-4-2-3-5-19(17)20/h2-9,14H,10-13,15H2,1H3/b21-14+
InChIKeyVSPYOMHNIGPCBZ-KGENOOAVSA-N
XLogP4.21
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.93
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
The IUPAC name of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine (CID 5343124) is (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine.
What is the SMILES notation for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
The canonical SMILES for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine is CSc1ccc(/C=N/N2CCN(Cc3ccccc3Cl)CC2)cc1.
What is the InChIKey of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
The InChIKey is VSPYOMHNIGPCBZ-KGENOOAVSA-N. The full InChI is InChI=1S/C19H22ClN3S/c1-24-18-8-6-16(7-9-18)14-21-23-12-10-22(11-13-23)15-17-4-2-3-5-19(17)20/h2-9,14H,10-13,15H2,1H3/b21-14+.
What are the key properties of (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine has a molecular weight of 359.93 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine is sourced from PubChem (CID 5343124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).