zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate

C6H10N6S2Zn — CID 24952078

IUPACzinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate
SMILESC/N=C(\[S-])N/N=C/C=N/N/C([S-])=N/C.[Zn+2]
InChIInChI=1S/C6H12N6S2.Zn/c1-7-5(13)11-9-3-4-10-12-6(14)8-2;/h3-4H,1-2H3,(H2,7,11,13)(H2,8,12,14);/q;+2/p-2/b9-3+,10-4+;
InChIKeyMSEIRIXTQMVRFB-RUACYTINSA-L
MW295.71 g/mol
LogP-0.80
Rot. Bonds3

About zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate

zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate (PubChem CID 24952078) has the molecular formula C6H10N6S2Zn and a molecular weight of 295.71 g/mol. Its IUPAC name is zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate.

Molecular Properties

Compound Namezinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate
PubChem CID24952078
Molecular FormulaC6H10N6S2Zn
Molecular Weight295.71 g/mol
Exact Mass293.97
IUPAC Namezinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate
SMILESC/N=C(\[S-])N/N=C/C=N/N/C([S-])=N/C.[Zn+2]
InChIInChI=1S/C6H12N6S2.Zn/c1-7-5(13)11-9-3-4-10-12-6(14)8-2;/h3-4H,1-2H3,(H2,7,11,13)(H2,8,12,14);/q;+2/p-2/b9-3+,10-4+;
InChIKeyMSEIRIXTQMVRFB-RUACYTINSA-L
XLogP-0.80
TPSA73.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate?
The IUPAC name of zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate (CID 24952078) is zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate.
What is the SMILES notation for zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate?
The canonical SMILES for zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate is C/N=C(\[S-])N/N=C/C=N/N/C([S-])=N/C.[Zn+2].
What is the InChIKey of zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate?
The InChIKey is MSEIRIXTQMVRFB-RUACYTINSA-L. The full InChI is InChI=1S/C6H12N6S2.Zn/c1-7-5(13)11-9-3-4-10-12-6(14)8-2;/h3-4H,1-2H3,(H2,7,11,13)(H2,8,12,14);/q;+2/p-2/b9-3+,10-4+;.
What are the key properties of zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate?
zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate has a molecular weight of 295.71 g/mol, XLogP of -0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc N'-methyl-N-[(E)-[(2E)-2-[(N-methyl-C-sulfidocarbonimidoyl)hydrazinylidene]ethylidene]amino]carbamimidothioate is sourced from PubChem (CID 24952078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).