copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate

C14H13CuF6N7S2 — CID 142539340

IUPACcopper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
SMILESCC(=N\N=C(/[S-])NCC(F)(F)F)/C(=N/N=C(\[S-])NCC(F)(F)F)c1ccccn1.[Cu+2]
InChIInChI=1S/C14H15F6N7S2.Cu/c1-8(24-26-11(28)22-6-13(15,16)17)10(9-4-2-3-5-21-9)25-27-12(29)23-7-14(18,19)20;/h2-5H,6-7H2,1H3,(H2,22,26,28)(H2,23,27,29);/q;+2/p-2/b24-8+,25-10-;
InChIKeyHUTGDUGUCVUORC-LLLMUKQESA-L
MW520.98 g/mol
LogP2.27
Rot. Bonds6

About copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate

copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate (PubChem CID 142539340) has the molecular formula C14H13CuF6N7S2 and a molecular weight of 520.98 g/mol. Its IUPAC name is copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate.

Molecular Properties

Compound Namecopper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
PubChem CID142539340
Molecular FormulaC14H13CuF6N7S2
Molecular Weight520.98 g/mol
Exact Mass519.99
IUPAC Namecopper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
SMILESCC(=N\N=C(/[S-])NCC(F)(F)F)/C(=N/N=C(\[S-])NCC(F)(F)F)c1ccccn1.[Cu+2]
InChIInChI=1S/C14H15F6N7S2.Cu/c1-8(24-26-11(28)22-6-13(15,16)17)10(9-4-2-3-5-21-9)25-27-12(29)23-7-14(18,19)20;/h2-5H,6-7H2,1H3,(H2,22,26,28)(H2,23,27,29);/q;+2/p-2/b24-8+,25-10-;
InChIKeyHUTGDUGUCVUORC-LLLMUKQESA-L
XLogP2.27
TPSA86.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate
CID 160771529
copper N'-[[2-(4-acetamidophenyl)-2-[[ethylamino(sulfido)methylidene]hydrazinylidene]-1-phenylethylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate
CID 160848523
copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate
CID 161254972
[(E)-1-pyridin-2-ylethylideneamino]methylthiourea
CID 145130202
pyridine-2-carboxamide;N-(2,2,2-trifluoroethyl)imidazole-1-carboxamide
CID 158186936
[(E)-1-pyridin-2-ylethylideneamino]methanol
CID 121226769
N-[2,2-dimethyl-3-(1-pyridin-2-ylethylideneamino)propyl]-1-pyridin-2-ylethanimine
CID 102087049
1-pyridin-2-ylethanethione
CID 89010255
1-pyridin-2-yl-N-[3-(1-pyridin-2-ylethylideneamino)propyl]ethanimine
CID 14907728
2-(4,4,4-trifluorobut-1-en-2-yl)pyridine
CID 102489188
1-(pyridin-2-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134204
N'-(2-hydroxy-2-methylbutyl)pyridine-2-carboximidamide
CID 100962340

Frequently Asked Questions

What is the IUPAC name of copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate?
The IUPAC name of copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate (CID 142539340) is copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate.
What is the SMILES notation for copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate?
The canonical SMILES for copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate is CC(=N\N=C(/[S-])NCC(F)(F)F)/C(=N/N=C(\[S-])NCC(F)(F)F)c1ccccn1.[Cu+2].
What is the InChIKey of copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate?
The InChIKey is HUTGDUGUCVUORC-LLLMUKQESA-L. The full InChI is InChI=1S/C14H15F6N7S2.Cu/c1-8(24-26-11(28)22-6-13(15,16)17)10(9-4-2-3-5-21-9)25-27-12(29)23-7-14(18,19)20;/h2-5H,6-7H2,1H3,(H2,22,26,28)(H2,23,27,29);/q;+2/p-2/b24-8+,25-10-;.
What are the key properties of copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate?
copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate has a molecular weight of 520.98 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper N'-[(E)-[(1E)-1-pyridin-2-yl-1-[(Z)-[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propan-2-ylidene]amino]-N-(2,2,2-trifluoroethyl)carbamimidothioate is sourced from PubChem (CID 142539340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).