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

C21H27N3S — CID 6878593

IUPAC(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine
SMILESCSc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C21H27N3S/c1-17-4-7-20(18(2)14-17)16-23-10-12-24(13-11-23)22-15-19-5-8-21(25-3)9-6-19/h4-9,14-15H,10-13,16H2,1-3H3/b22-15+
InChIKeyBJXHKJWEHKPVJK-PXLXIMEGSA-N
MW353.54 g/mol
LogP4.18
Rot. Bonds5

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

(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine (PubChem CID 6878593) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine.

Molecular Properties

Compound Name(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine
PubChem CID6878593
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC Name(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine
SMILESCSc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1
InChIInChI=1S/C21H27N3S/c1-17-4-7-20(18(2)14-17)16-23-10-12-24(13-11-23)22-15-19-5-8-21(25-3)9-6-19/h4-9,14-15H,10-13,16H2,1-3H3/b22-15+
InChIKeyBJXHKJWEHKPVJK-PXLXIMEGSA-N
XLogP4.18
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.18
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-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
The IUPAC name of (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine (CID 6878593) is (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine.
What is the SMILES notation for (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
The canonical SMILES for (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine is CSc1ccc(/C=N/N2CCN(Cc3ccc(C)cc3C)CC2)cc1.
What is the InChIKey of (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
The InChIKey is BJXHKJWEHKPVJK-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H27N3S/c1-17-4-7-20(18(2)14-17)16-23-10-12-24(13-11-23)22-15-19-5-8-21(25-3)9-6-19/h4-9,14-15H,10-13,16H2,1-3H3/b22-15+.
What are the key properties of (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine?
(E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine has a molecular weight of 353.54 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(2,4-dimethylphenyl)methyl]piperazin-1-yl]-1-(4-methylsulfanylphenyl)methanimine is sourced from PubChem (CID 6878593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).