copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate

C15H13CuN3OS — CID 139201616

IUPACcopper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate
SMILESCc1ccc([O-])c(/C=N/Cc2ccccn2)c1.[Cu+2].[N-]=C=S
InChIInChI=1S/C14H14N2O.CNS.Cu/c1-11-5-6-14(17)12(8-11)9-15-10-13-4-2-3-7-16-13;2-1-3;/h2-9,17H,10H2,1H3;;/q;-1;+2/p-1/b15-9+;;
InChIKeyLIMODAOGSLIIIE-CBNWXSEKSA-M
MW346.90 g/mol
LogP2.74
Rot. Bonds3

About copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate

copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate (PubChem CID 139201616) has the molecular formula C15H13CuN3OS and a molecular weight of 346.90 g/mol. Its IUPAC name is copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate.

Molecular Properties

Compound Namecopper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate
PubChem CID139201616
Molecular FormulaC15H13CuN3OS
Molecular Weight346.90 g/mol
Exact Mass346.01
IUPAC Namecopper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate
SMILESCc1ccc([O-])c(/C=N/Cc2ccccn2)c1.[Cu+2].[N-]=C=S
InChIInChI=1S/C14H14N2O.CNS.Cu/c1-11-5-6-14(17)12(8-11)9-15-10-13-4-2-3-7-16-13;2-1-3;/h2-9,17H,10H2,1H3;;/q;-1;+2/p-1/b15-9+;;
InChIKeyLIMODAOGSLIIIE-CBNWXSEKSA-M
XLogP2.74
TPSA70.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.90
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate?
The IUPAC name of copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate (CID 139201616) is copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate.
What is the SMILES notation for copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate?
The canonical SMILES for copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate is Cc1ccc([O-])c(/C=N/Cc2ccccn2)c1.[Cu+2].[N-]=C=S.
What is the InChIKey of copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate?
The InChIKey is LIMODAOGSLIIIE-CBNWXSEKSA-M. The full InChI is InChI=1S/C14H14N2O.CNS.Cu/c1-11-5-6-14(17)12(8-11)9-15-10-13-4-2-3-7-16-13;2-1-3;/h2-9,17H,10H2,1H3;;/q;-1;+2/p-1/b15-9+;;.
What are the key properties of copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate?
copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate has a molecular weight of 346.90 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper;4-methyl-2-(pyridin-2-ylmethyliminomethyl)phenolate;isothiocyanate is sourced from PubChem (CID 139201616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).