copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate

C24H30CuN6S3 — CID 158842399

About copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate

copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate (PubChem CID 158842399) has the molecular formula C24H30CuN6S3 and a molecular weight of 562.29 g/mol. Its IUPAC name is copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate.

Molecular Properties

• Compound Name: copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate
• PubChem CID: 158842399
• Molecular Formula: C24H30CuN6S3
• Molecular Weight: 562.29 g/mol
• Exact Mass: 561.10
• IUPAC Name: copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate
• SMILES: CCN(CC)C([S-])=NN=C(C(=NN=C([S-])N(CC)CC)c1ccc(S)cc1)c1ccccc1.[Cu+2]
• InChI: InChI=1S/C24H32N6S3.Cu/c1-5-29(6-2)23(32)27-25-21(18-12-10-9-11-13-18)22(19-14-16-20(31)17-15-19)26-28-24(33)30(7-3)8-4;/h9-17,31H,5-8H2,1-4H3,(H,27,32)(H,28,33);/q;+2/p-2
• InChIKey: IYKIIPPTXGXDSX-UHFFFAOYSA-L
• XLogP: 4.57
• TPSA: 55.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.29
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate?

The IUPAC name of copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate (CID 158842399) is copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate.

What is the SMILES notation for copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate?

The canonical SMILES for copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate is CCN(CC)C([S-])=NN=C(C(=NN=C([S-])N(CC)CC)c1ccc(S)cc1)c1ccccc1.[Cu+2].

What is the InChIKey of copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate?

The InChIKey is IYKIIPPTXGXDSX-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H32N6S3.Cu/c1-5-29(6-2)23(32)27-25-21(18-12-10-9-11-13-18)22(19-14-16-20(31)17-15-19)26-28-24(33)30(7-3)8-4;/h9-17,31H,5-8H2,1-4H3,(H,27,32)(H,28,33);/q;+2/p-2.

What are the key properties of copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate?

copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate has a molecular weight of 562.29 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for copper N'-[[2-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-phenyl-2-(4-sulfanylphenyl)ethylidene]amino]-N,N-diethylcarbamimidothioate is sourced from PubChem (CID 158842399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).