copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate

C6H4CuN6O2S2-2 — CID 50911294

IUPACcopper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate
SMILESNC([S-])=NN=c1c([O-])c([O-])c1=NN=C(N)[S-].[Cu+2]
InChIInChI=1S/C6H8N6O2S2.Cu/c7-5(15)11-9-1-2(4(14)3(1)13)10-12-6(8)16;/h13-14H,(H3,7,11,15)(H3,8,12,16);/q;+2/p-4
InChIKeyHSLLGEKHJPJMTA-UHFFFAOYSA-J
MW319.82 g/mol
LogP-3.94
Rot. Bonds2

About copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate

copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate (PubChem CID 50911294) has the molecular formula C6H4CuN6O2S2-2 and a molecular weight of 319.82 g/mol. Its IUPAC name is copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate.

Molecular Properties

Compound Namecopper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate
PubChem CID50911294
Molecular FormulaC6H4CuN6O2S2-2
Molecular Weight319.82 g/mol
Exact Mass318.91
IUPAC Namecopper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate
SMILESNC([S-])=NN=c1c([O-])c([O-])c1=NN=C(N)[S-].[Cu+2]
InChIInChI=1S/C6H8N6O2S2.Cu/c7-5(15)11-9-1-2(4(14)3(1)13)10-12-6(8)16;/h13-14H,(H3,7,11,15)(H3,8,12,16);/q;+2/p-4
InChIKeyHSLLGEKHJPJMTA-UHFFFAOYSA-J
XLogP-3.94
TPSA147.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 5-3.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate?
The IUPAC name of copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate (CID 50911294) is copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate.
What is the SMILES notation for copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate?
The canonical SMILES for copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate is NC([S-])=NN=c1c([O-])c([O-])c1=NN=C(N)[S-].[Cu+2].
What is the InChIKey of copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate?
The InChIKey is HSLLGEKHJPJMTA-UHFFFAOYSA-J. The full InChI is InChI=1S/C6H8N6O2S2.Cu/c7-5(15)11-9-1-2(4(14)3(1)13)10-12-6(8)16;/h13-14H,(H3,7,11,15)(H3,8,12,16);/q;+2/p-4.
What are the key properties of copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate?
copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate has a molecular weight of 319.82 g/mol, XLogP of -3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper N'-[[4-[[amino(sulfido)methylidene]hydrazinylidene]-2,3-dioxidocyclobut-2-en-1-ylidene]amino]carbamimidothioate is sourced from PubChem (CID 50911294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).