zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate

C16H15Cl2FeN6O2S2Zn — CID 86573756

IUPACzinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate
SMILESCl[Fe+]Cl.N/C([S-])=N/N=C/c1ccccc1[O-].NC(=S)N/N=C/c1ccccc1[O-].[Zn+2]
InChIInChI=1S/2C8H9N3OS.2ClH.Fe.Zn/c2*9-8(13)11-10-5-6-3-1-2-4-7(6)12;;;;/h2*1-5,12H,(H3,9,11,13);2*1H;;/q;;;;+3;+2/p-5/b2*10-5+;;;;
InChIKeyLFPLSSMUYORJLU-KHFPQQQUSA-I
MW579.61 g/mol
LogP1.26
Rot. Bonds4

About zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate

zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate (PubChem CID 86573756) has the molecular formula C16H15Cl2FeN6O2S2Zn and a molecular weight of 579.61 g/mol. Its IUPAC name is zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namezinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate
PubChem CID86573756
Molecular FormulaC16H15Cl2FeN6O2S2Zn
Molecular Weight579.61 g/mol
Exact Mass576.87
IUPAC Namezinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate
SMILESCl[Fe+]Cl.N/C([S-])=N/N=C/c1ccccc1[O-].NC(=S)N/N=C/c1ccccc1[O-].[Zn+2]
InChIInChI=1S/2C8H9N3OS.2ClH.Fe.Zn/c2*9-8(13)11-10-5-6-3-1-2-4-7(6)12;;;;/h2*1-5,12H,(H3,9,11,13);2*1H;;/q;;;;+3;+2/p-5/b2*10-5+;;;;
InChIKeyLFPLSSMUYORJLU-KHFPQQQUSA-I
XLogP1.26
TPSA147.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.61
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

zinc;N'-[(E)-(3-methoxy-2-oxidophenyl)methylideneamino]carbamimidothioate;hydrate
CID 172986565
1-[(E)-(2-hydroxyphenyl)methylideneamino]-2-[(Z)-(2-hydroxyphenyl)methylideneamino]guanidine
CID 136795111
[(3-chloro-2-fluorophenyl)methylideneamino]thiourea
CID 168511565
1,2-bis[(2-fluorophenyl)methylideneamino]guanidine
CID 5114964
[(2-chloroquinolin-3-yl)methylideneamino]thiourea
CID 71333342
bis(2-[(E)-(azepane-1-carbothioylhydrazinylidene)methyl]phenolate);palladium(2+)
CID 11679105
[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 57364675
1,2-bis[(E)-(2-methylphenyl)methylideneamino]guanidine
CID 118931056
[(4-chloro-2,3-difluorophenyl)methylideneamino]thiourea
CID 168534955
[(E)-pyridin-4-ylmethylideneamino]thiourea
CID 6433252
nickel(2+);N-[(E)-(2-oxidophenyl)methylideneamino]-N'-phenylcarbamimidothioate;triphenylphosphane
CID 71465777
[(Z)-pyridin-2-ylmethylideneamino]thiourea
CID 5354113

Frequently Asked Questions

What is the IUPAC name of zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate (CID 86573756) is zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate is Cl[Fe+]Cl.N/C([S-])=N/N=C/c1ccccc1[O-].NC(=S)N/N=C/c1ccccc1[O-].[Zn+2].
What is the InChIKey of zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate?
The InChIKey is LFPLSSMUYORJLU-KHFPQQQUSA-I. The full InChI is InChI=1S/2C8H9N3OS.2ClH.Fe.Zn/c2*9-8(13)11-10-5-6-3-1-2-4-7(6)12;;;;/h2*1-5,12H,(H3,9,11,13);2*1H;;/q;;;;+3;+2/p-5/b2*10-5+;;;;.
What are the key properties of zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate?
zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate has a molecular weight of 579.61 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;2-[(E)-(carbamothioylhydrazinylidene)methyl]phenolate;dichloroiron(1+);N'-[(E)-(2-oxidophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 86573756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).