copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate

C20H31CuN7OS2 — CID 167361179

IUPACcopper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate
SMILESCC/N=C(\[S-])N/N=C(C)\C(=N/N/C([S-])=N/CC)c1ccc([C@H](C)N2CCCCC2)o1.[Cu+2]
InChIInChI=1S/C20H33N7OS2.Cu/c1-5-21-19(29)25-23-14(3)18(24-26-20(30)22-6-2)17-11-10-16(28-17)15(4)27-12-8-7-9-13-27;/h10-11,15H,5-9,12-13H2,1-4H3,(H2,21,25,29)(H2,22,26,30);/q;+2/p-2/b23-14-,24-18+;/t15-;/m0./s1
InChIKeyLYWYSMZVUSCRBK-VIRYQUIWSA-L
MW513.20 g/mol
LogP2.93
Rot. Bonds8

About copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate

copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate (PubChem CID 167361179) has the molecular formula C20H31CuN7OS2 and a molecular weight of 513.20 g/mol. Its IUPAC name is copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate.

Molecular Properties

Compound Namecopper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate
PubChem CID167361179
Molecular FormulaC20H31CuN7OS2
Molecular Weight513.20 g/mol
Exact Mass512.13
IUPAC Namecopper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate
SMILESCC/N=C(\[S-])N/N=C(C)\C(=N/N/C([S-])=N/CC)c1ccc([C@H](C)N2CCCCC2)o1.[Cu+2]
InChIInChI=1S/C20H33N7OS2.Cu/c1-5-21-19(29)25-23-14(3)18(24-26-20(30)22-6-2)17-11-10-16(28-17)15(4)27-12-8-7-9-13-27;/h10-11,15H,5-9,12-13H2,1-4H3,(H2,21,25,29)(H2,22,26,30);/q;+2/p-2/b23-14-,24-18+;/t15-;/m0./s1
InChIKeyLYWYSMZVUSCRBK-VIRYQUIWSA-L
XLogP2.93
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.20
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate?
The IUPAC name of copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate (CID 167361179) is copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate.
What is the SMILES notation for copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate?
The canonical SMILES for copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate is CC/N=C(\[S-])N/N=C(C)\C(=N/N/C([S-])=N/CC)c1ccc([C@H](C)N2CCCCC2)o1.[Cu+2].
What is the InChIKey of copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate?
The InChIKey is LYWYSMZVUSCRBK-VIRYQUIWSA-L. The full InChI is InChI=1S/C20H33N7OS2.Cu/c1-5-21-19(29)25-23-14(3)18(24-26-20(30)22-6-2)17-11-10-16(28-17)15(4)27-12-8-7-9-13-27;/h10-11,15H,5-9,12-13H2,1-4H3,(H2,21,25,29)(H2,22,26,30);/q;+2/p-2/b23-14-,24-18+;/t15-;/m0./s1.
What are the key properties of copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate?
copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate has a molecular weight of 513.20 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for copper N'-ethyl-N-[(E)-[(1Z)-1-[(N-ethyl-C-sulfidocarbonimidoyl)hydrazinylidene]-1-[5-[(1S)-1-piperidin-1-ylethyl]furan-2-yl]propan-2-ylidene]amino]carbamimidothioate is sourced from PubChem (CID 167361179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).