copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate

C14H16CuF3N7S2 — CID 160771529

IUPACcopper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate
SMILESCCNC([S-])=NN=C(C(C)=NN=C([S-])NCC(F)(F)F)c1ccccn1.[Cu+2]
InChIInChI=1S/C14H18F3N7S2.Cu/c1-3-18-12(25)24-22-11(10-6-4-5-7-19-10)9(2)21-23-13(26)20-8-14(15,16)17;/h4-7H,3,8H2,1-2H3,(H2,18,24,25)(H2,20,23,26);/q;+2/p-2
InChIKeyRZJOAFSJJJXPMH-UHFFFAOYSA-L
MW467.01 g/mol
LogP1.73
Rot. Bonds6

About copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate

copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate (PubChem CID 160771529) has the molecular formula C14H16CuF3N7S2 and a molecular weight of 467.01 g/mol. Its IUPAC name is copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate.

Molecular Properties

Compound Namecopper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate
PubChem CID160771529
Molecular FormulaC14H16CuF3N7S2
Molecular Weight467.01 g/mol
Exact Mass466.02
IUPAC Namecopper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate
SMILESCCNC([S-])=NN=C(C(C)=NN=C([S-])NCC(F)(F)F)c1ccccn1.[Cu+2]
InChIInChI=1S/C14H18F3N7S2.Cu/c1-3-18-12(25)24-22-11(10-6-4-5-7-19-10)9(2)21-23-13(26)20-8-14(15,16)17;/h4-7H,3,8H2,1-2H3,(H2,18,24,25)(H2,20,23,26);/q;+2/p-2
InChIKeyRZJOAFSJJJXPMH-UHFFFAOYSA-L
XLogP1.73
TPSA86.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 51.73
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'}

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Related Compounds

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
copper N-methyl-N'-[[1-[[methylamino(sulfido)methylidene]hydrazinylidene]-1-pyrimidin-2-ylpropan-2-ylidene]amino]carbamimidothioate
CID 161254972
acetic acid;N-ethylpyridine-2-carboxamide
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1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
CID 159644018
1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
CID 161470445
copper 1-ethyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 50910440
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CID 47134204
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CID 100962340
[(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
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Frequently Asked Questions

What is the IUPAC name of copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate?
The IUPAC name of copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate (CID 160771529) is copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate.
What is the SMILES notation for copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate?
The canonical SMILES for copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate is CCNC([S-])=NN=C(C(C)=NN=C([S-])NCC(F)(F)F)c1ccccn1.[Cu+2].
What is the InChIKey of copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate?
The InChIKey is RZJOAFSJJJXPMH-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H18F3N7S2.Cu/c1-3-18-12(25)24-22-11(10-6-4-5-7-19-10)9(2)21-23-13(26)20-8-14(15,16)17;/h4-7H,3,8H2,1-2H3,(H2,18,24,25)(H2,20,23,26);/q;+2/p-2.
What are the key properties of copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate?
copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate has a molecular weight of 467.01 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for copper N-ethyl-N'-[[1-pyridin-2-yl-2-[[sulfido-(2,2,2-trifluoroethylamino)methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate is sourced from PubChem (CID 160771529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).