About dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate
dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate (PubChem CID 11423099) has the molecular formula C38H42Cu2N8O4S3
and a molecular weight of 898.10 g/mol. Its IUPAC name is dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate.
Molecular Properties
| Compound Name | dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate |
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| PubChem CID | 11423099 |
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| Molecular Formula | C38H42Cu2N8O4S3 |
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| Molecular Weight | 898.10 g/mol |
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| Exact Mass | 896.11 |
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| IUPAC Name | dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate |
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| SMILES | O=S(=O)([O-])[O-].[Cu+2].[Cu+2].[S-]/C(=N\C1CCCCC1)N/N=C(/c1ccccc1)c1ccccn1.[S-]/C(=N\C1CCCCC1)N/N=C(/c1ccccc1)c1ccccn1 |
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| InChI | InChI=1S/2C19H22N4S.2Cu.H2O4S/c2*24-19(21-16-11-5-2-6-12-16)23-22-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17;;;1-5(2,3)4/h2*1,3-4,7-10,13-14,16H,2,5-6,11-12H2,(H2,21,23,24);;;(H2,1,2,3,4)/q;;2*+2;/p-4/b2*22-18-;;; |
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| InChIKey | SRDIAKKDOSPGKD-HRYRLFPKSA-J |
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| XLogP | 5.98 |
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| TPSA | 179.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 55 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 898.10 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate?
The IUPAC name of dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate (CID 11423099) is dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate.
What is the SMILES notation for dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate?
The canonical SMILES for dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate is O=S(=O)([O-])[O-].[Cu+2].[Cu+2].[S-]/C(=N\C1CCCCC1)N/N=C(/c1ccccc1)c1ccccn1.[S-]/C(=N\C1CCCCC1)N/N=C(/c1ccccc1)c1ccccn1.
What is the InChIKey of dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate?
The InChIKey is SRDIAKKDOSPGKD-HRYRLFPKSA-J. The full InChI is InChI=1S/2C19H22N4S.2Cu.H2O4S/c2*24-19(21-16-11-5-2-6-12-16)23-22-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17;;;1-5(2,3)4/h2*1,3-4,7-10,13-14,16H,2,5-6,11-12H2,(H2,21,23,24);;;(H2,1,2,3,4)/q;;2*+2;/p-4/b2*22-18-;;;.
What are the key properties of dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate?
dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate has a molecular weight of 898.10 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dicopper;bis(N'-cyclohexyl-N-[(Z)-[phenyl(pyridin-2-yl)methylidene]amino]carbamimidothioate);sulfate is sourced from PubChem (CID 11423099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).