copper N'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate

C21H33CuN7S2 — CID 158862607

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

copper N'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate (PubChem CID 158862607) has the molecular formula C21H33CuN7S2 and a molecular weight of 511.22 g/mol. Its IUPAC name is copper N'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate.

Molecular Properties

• Compound Name: copper N'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate
• PubChem CID: 158862607
• Molecular Formula: C21H33CuN7S2
• Molecular Weight: 511.22 g/mol
• Exact Mass: 510.15
• IUPAC Name: copper N'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate
• SMILES: CCN(CC)C([S-])=NN=C(C)C(=NN=C([S-])N(CC)CC)c1ccc(N(C)C)cc1.[Cu+2]
• InChI: InChI=1S/C21H35N7S2.Cu/c1-8-27(9-2)20(29)24-22-16(5)19(23-25-21(30)28(10-3)11-4)17-12-14-18(15-13-17)26(6)7;/h12-15H,8-11H2,1-7H3,(H,24,29)(H,25,30);/q;+2/p-2
• InChIKey: JAVHZGCUBMANDA-UHFFFAOYSA-L
• XLogP: 3.32
• TPSA: 59.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.22
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
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'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate?

The IUPAC name of copper N'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate (CID 158862607) is copper N'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate.

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

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

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

The InChIKey is JAVHZGCUBMANDA-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H35N7S2.Cu/c1-8-27(9-2)20(29)24-22-16(5)19(23-25-21(30)28(10-3)11-4)17-12-14-18(15-13-17)26(6)7;/h12-15H,8-11H2,1-7H3,(H,24,29)(H,25,30);/q;+2/p-2.

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

copper N'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate has a molecular weight of 511.22 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for copper N'-[[1-[[diethylamino(sulfido)methylidene]hydrazinylidene]-1-[4-(dimethylamino)phenyl]propan-2-ylidene]amino]-N,N-diethylcarbamimidothioate is sourced from PubChem (CID 158862607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).