copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate

C19H17CuF3N6S2 — CID 142539202

About copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate

copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate (PubChem CID 142539202) has the molecular formula C19H17CuF3N6S2 and a molecular weight of 514.06 g/mol. Its IUPAC name is copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate.

Molecular Properties

• Compound Name: copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate
• PubChem CID: 142539202
• Molecular Formula: C19H17CuF3N6S2
• Molecular Weight: 514.06 g/mol
• Exact Mass: 513.02
• IUPAC Name: copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate
• SMILES: CN/C([S-])=N/N=C(C(=N/N=C(/N)[S-])/c1ccccc1)\c1ccc(CC(F)(F)F)cc1.[Cu+2]
• InChI: InChI=1S/C19H19F3N6S2.Cu/c1-24-18(30)28-26-16(14-9-7-12(8-10-14)11-19(20,21)22)15(25-27-17(23)29)13-5-3-2-4-6-13;/h2-10H,11H2,1H3,(H3,23,27,29)(H2,24,28,30);/q;+2/p-2/b25-15+,26-16+
• InChIKey: KIGKJDBGEMQKNJ-ZEXLHBTCSA-L
• XLogP: 2.88
• TPSA: 87.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.06
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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'}

Frequently Asked Questions

What is the IUPAC name of copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate?

The IUPAC name of copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate (CID 142539202) is copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate.

What is the SMILES notation for copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate?

The canonical SMILES for copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate is CN/C([S-])=N/N=C(C(=N/N=C(/N)[S-])/c1ccccc1)\c1ccc(CC(F)(F)F)cc1.[Cu+2].

What is the InChIKey of copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate?

The InChIKey is KIGKJDBGEMQKNJ-ZEXLHBTCSA-L. The full InChI is InChI=1S/C19H19F3N6S2.Cu/c1-24-18(30)28-26-16(14-9-7-12(8-10-14)11-19(20,21)22)15(25-27-17(23)29)13-5-3-2-4-6-13;/h2-10H,11H2,1H3,(H3,23,27,29)(H2,24,28,30);/q;+2/p-2/b25-15+,26-16+;.

What are the key properties of copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate?

copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate has a molecular weight of 514.06 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for copper N'-[(E)-[(2E)-2-[(Z)-[amino(sulfido)methylidene]hydrazinylidene]-2-phenyl-1-[4-(2,2,2-trifluoroethyl)phenyl]ethylidene]amino]-N-methylcarbamimidothioate is sourced from PubChem (CID 142539202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).