zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate

C9H11N3O3SZn — CID 172986565

IUPACzinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate
SMILESCOc1cccc(/C=N/N=C(N)[S-])c1[O-].O.[Zn+2]
InChIInChI=1S/C9H11N3O2S.H2O.Zn/c1-14-7-4-2-3-6(8(7)13)5-11-12-9(10)15;;/h2-5,13H,1H3,(H3,10,12,15);1H2;/q;;+2/p-2/b11-5+;;
InChIKeyCSWUTTRZXPHACM-JYENVBOSSA-L
MW306.66 g/mol
LogP-0.86
Rot. Bonds3

About zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate

zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate (PubChem CID 172986565) has the molecular formula C9H11N3O3SZn and a molecular weight of 306.66 g/mol. Its IUPAC name is zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate.

Molecular Properties

Compound Namezinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate
PubChem CID172986565
Molecular FormulaC9H11N3O3SZn
Molecular Weight306.66 g/mol
Exact Mass304.98
IUPAC Namezinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate
SMILESCOc1cccc(/C=N/N=C(N)[S-])c1[O-].O.[Zn+2]
InChIInChI=1S/C9H11N3O2S.H2O.Zn/c1-14-7-4-2-3-6(8(7)13)5-11-12-9(10)15;;/h2-5,13H,1H3,(H3,10,12,15);1H2;/q;;+2/p-2/b11-5+;;
InChIKeyCSWUTTRZXPHACM-JYENVBOSSA-L
XLogP-0.86
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.66
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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'}

Analyze zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

copper;N'-[(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidate;pyridine
CID 57373070
N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamimidothioate;palladium(2+);2H-pyridin-1-ide
CID 5242184
zinc bis(2-(2-hydroxyethyliminomethyl)-6-methoxyphenolate)
CID 139072510
2-[(8-methoxynaphthalen-1-yl)methylideneamino]guanidine
CID 168591904
methyl N'-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]carbamimidothioate
CID 110510355
2-[(E)-[(E)-(2-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]methyl]-6-methoxyphenol
CID 135473163
methanol;bis(2-methoxy-6-[(E)-[(E)-(3-methoxy-2-oxidophenyl)methylidenehydrazinylidene]methyl]phenolate);nickel(2+);nickel(3+);yttrium;yttrium(3+);hexabenzoate
CID 139045398
heptakis(cobalt(2+));hexakis(2-methoxy-6-(methyliminomethyl)phenolate);hexahydroxide;dinitrate
CID 139158186
copper bis(2-(cyclopentyliminomethyl)-6-methoxyphenolate)
CID 139072232
octakis(holmium(3+));octakis(2-methoxy-6-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenolate);tetrakis(oxygen(2-));tetraacetate;dicarbonate
CID 139179069
2-[(E)-[2-(2,5-dimethoxyphenoxy)phenyl]methylideneamino]guanidine
CID 44572998
cobalt(2+);bis(2-(cyclohexyliminomethyl)-6-methoxyphenolate)
CID 139206912

Frequently Asked Questions

What is the IUPAC name of zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate?
The IUPAC name of zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate (CID 172986565) is zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate.
What is the SMILES notation for zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate?
The canonical SMILES for zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate is COc1cccc(/C=N/N=C(N)[S-])c1[O-].O.[Zn+2].
What is the InChIKey of zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate?
The InChIKey is CSWUTTRZXPHACM-JYENVBOSSA-L. The full InChI is InChI=1S/C9H11N3O2S.H2O.Zn/c1-14-7-4-2-3-6(8(7)13)5-11-12-9(10)15;;/h2-5,13H,1H3,(H3,10,12,15);1H2;/q;;+2/p-2/b11-5+;;.
What are the key properties of zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate?
zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate has a molecular weight of 306.66 g/mol, XLogP of -0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate is sourced from PubChem (CID 172986565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).