N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide

C14H16N4O2PdS — CID 5242184

IUPACN'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide
SMILESC1=CC[N-]C=C1.COc1cccc(C=NN=C(N)[S-])c1O.[Pd+2]
InChIInChI=1S/C9H11N3O2S.C5H6N.Pd/c1-14-7-4-2-3-6(8(7)13)5-11-12-9(10)15;1-2-4-6-5-3-1;/h2-5,13H,1H3,(H3,10,12,15);1-4H,5H2;/q;-1;+2/p-1
InChIKeyWDHNHCSTKNMQPQ-UHFFFAOYSA-M
MW410.80 g/mol
LogP2.04
Rot. Bonds3

About N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide

N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide (PubChem CID 5242184) has the molecular formula C14H16N4O2PdS and a molecular weight of 410.80 g/mol. Its IUPAC name is N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide.

Molecular Properties

Compound NameN'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide
PubChem CID5242184
Molecular FormulaC14H16N4O2PdS
Molecular Weight410.80 g/mol
Exact Mass410.00
IUPAC NameN'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide
SMILESC1=CC[N-]C=C1.COc1cccc(C=NN=C(N)[S-])c1O.[Pd+2]
InChIInChI=1S/C9H11N3O2S.C5H6N.Pd/c1-14-7-4-2-3-6(8(7)13)5-11-12-9(10)15;1-2-4-6-5-3-1;/h2-5,13H,1H3,(H3,10,12,15);1-4H,5H2;/q;-1;+2/p-1
InChIKeyWDHNHCSTKNMQPQ-UHFFFAOYSA-M
XLogP2.04
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.80
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide?
The IUPAC name of N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide (CID 5242184) is N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide.
What is the SMILES notation for N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide?
The canonical SMILES for N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide is C1=CC[N-]C=C1.COc1cccc(C=NN=C(N)[S-])c1O.[Pd+2].
What is the InChIKey of N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide?
The InChIKey is WDHNHCSTKNMQPQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11N3O2S.C5H6N.Pd/c1-14-7-4-2-3-6(8(7)13)5-11-12-9(10)15;1-2-4-6-5-3-1;/h2-5,13H,1H3,(H3,10,12,15);1-4H,5H2;/q;-1;+2/p-1.
What are the key properties of N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide?
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide has a molecular weight of 410.80 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide is sourced from PubChem (CID 5242184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).