[4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol

C19H23N3OS2 — CID 58131343

IUPAC[4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol
SMILESSC(S)N1CCN(c2ccc(CO/N=C/c3ccccc3)cc2)CC1
InChIInChI=1S/C19H23N3OS2/c24-19(25)22-12-10-21(11-13-22)18-8-6-17(7-9-18)15-23-20-14-16-4-2-1-3-5-16/h1-9,14,19,24-25H,10-13,15H2/b20-14+
InChIKeyJQKHERXERSFVET-XSFVSMFZSA-N
MW373.55 g/mol
LogP3.50
Rot. Bonds6

About [4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol

[4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol (PubChem CID 58131343) has the molecular formula C19H23N3OS2 and a molecular weight of 373.55 g/mol. Its IUPAC name is [4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol.

Molecular Properties

Compound Name[4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol
PubChem CID58131343
Molecular FormulaC19H23N3OS2
Molecular Weight373.55 g/mol
Exact Mass373.13
IUPAC Name[4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol
SMILESSC(S)N1CCN(c2ccc(CO/N=C/c3ccccc3)cc2)CC1
InChIInChI=1S/C19H23N3OS2/c24-19(25)22-12-10-21(11-13-22)18-8-6-17(7-9-18)15-23-20-14-16-4-2-1-3-5-16/h1-9,14,19,24-25H,10-13,15H2/b20-14+
InChIKeyJQKHERXERSFVET-XSFVSMFZSA-N
XLogP3.50
TPSA28.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol?
The IUPAC name of [4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol (CID 58131343) is [4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol.
What is the SMILES notation for [4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol?
The canonical SMILES for [4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol is SC(S)N1CCN(c2ccc(CO/N=C/c3ccccc3)cc2)CC1.
What is the InChIKey of [4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol?
The InChIKey is JQKHERXERSFVET-XSFVSMFZSA-N. The full InChI is InChI=1S/C19H23N3OS2/c24-19(25)22-12-10-21(11-13-22)18-8-6-17(7-9-18)15-23-20-14-16-4-2-1-3-5-16/h1-9,14,19,24-25H,10-13,15H2/b20-14+.
What are the key properties of [4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol?
[4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol has a molecular weight of 373.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[(E)-benzylideneamino]oxymethyl]phenyl]piperazin-1-yl]methanedithiol is sourced from PubChem (CID 58131343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).