N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine

C25H27N3S2 — CID 15425023

IUPACN-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine
SMILESC(=N/CCSCc1ccccc1)\c1cccc(/C=N/CCSCc2ccccc2)n1
InChIInChI=1S/C25H27N3S2/c1-3-8-22(9-4-1)20-29-16-14-26-18-24-12-7-13-25(28-24)19-27-15-17-30-21-23-10-5-2-6-11-23/h1-13,18-19H,14-17,20-21H2/b26-18+,27-19+
InChIKeyZBANDKIHAUBNEE-BFNWXZRRSA-N
MW433.65 g/mol
LogP5.79
Rot. Bonds12

About N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine

N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine (PubChem CID 15425023) has the molecular formula C25H27N3S2 and a molecular weight of 433.65 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine
PubChem CID15425023
Molecular FormulaC25H27N3S2
Molecular Weight433.65 g/mol
Exact Mass433.16
IUPAC NameN-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine
SMILESC(=N/CCSCc1ccccc1)\c1cccc(/C=N/CCSCc2ccccc2)n1
InChIInChI=1S/C25H27N3S2/c1-3-8-22(9-4-1)20-29-16-14-26-18-24-12-7-13-25(28-24)19-27-15-17-30-21-23-10-5-2-6-11-23/h1-13,18-19H,14-17,20-21H2/b26-18+,27-19+
InChIKeyZBANDKIHAUBNEE-BFNWXZRRSA-N
XLogP5.79
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.65
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine?
The IUPAC name of N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine (CID 15425023) is N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine?
The canonical SMILES for N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine is C(=N/CCSCc1ccccc1)\c1cccc(/C=N/CCSCc2ccccc2)n1.
What is the InChIKey of N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine?
The InChIKey is ZBANDKIHAUBNEE-BFNWXZRRSA-N. The full InChI is InChI=1S/C25H27N3S2/c1-3-8-22(9-4-1)20-29-16-14-26-18-24-12-7-13-25(28-24)19-27-15-17-30-21-23-10-5-2-6-11-23/h1-13,18-19H,14-17,20-21H2/b26-18+,27-19+.
What are the key properties of N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine?
N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine has a molecular weight of 433.65 g/mol, XLogP of 5.79, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-1-[6-(2-benzylsulfanylethyliminomethyl)-2-pyridinyl]methanimine is sourced from PubChem (CID 15425023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).