bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)

C20H22N8O6PdS2 — CID 11982845

IUPACbis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)
SMILESCC/N=C(/[S-])N/N=C/C=C/c1ccc([N+](=O)[O-])o1.CC/N=C(\[S-])N/N=C/C=C/c1ccc([N+](=O)[O-])o1.[Pd+2]
InChIInChI=1S/2C10H12N4O3S.Pd/c2*1-2-11-10(18)13-12-7-3-4-8-5-6-9(17-8)14(15)16;/h2*3-7H,2H2,1H3,(H2,11,13,18);/q;;+2/p-2/b2*4-3+,12-7+;
InChIKeyICORSEFGSPNNEE-RSOGRDPQSA-L
MW641.00 g/mol
LogP3.40
Rot. Bonds10

About bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)

bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+) (PubChem CID 11982845) has the molecular formula C20H22N8O6PdS2 and a molecular weight of 641.00 g/mol. Its IUPAC name is bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+).

Molecular Properties

Compound Namebis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)
PubChem CID11982845
Molecular FormulaC20H22N8O6PdS2
Molecular Weight641.00 g/mol
Exact Mass640.01
IUPAC Namebis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)
SMILESCC/N=C(/[S-])N/N=C/C=C/c1ccc([N+](=O)[O-])o1.CC/N=C(\[S-])N/N=C/C=C/c1ccc([N+](=O)[O-])o1.[Pd+2]
InChIInChI=1S/2C10H12N4O3S.Pd/c2*1-2-11-10(18)13-12-7-3-4-8-5-6-9(17-8)14(15)16;/h2*3-7H,2H2,1H3,(H2,11,13,18);/q;;+2/p-2/b2*4-3+,12-7+;
InChIKeyICORSEFGSPNNEE-RSOGRDPQSA-L
XLogP3.40
TPSA186.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.00
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

N'-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]oxamide
CID 23424395
5-nitro-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]furan-2-carboxamide
CID 23424385
N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]benzamide
CID 6146777
1-[(E)-[(2E,4E)-5-(5-nitrofuran-2-yl)penta-2,4-dienylidene]amino]-3-prop-2-enylthiourea
CID 46225748
3-(6-methoxy-3-pyridinyl)-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]prop-2-enamide
CID 54287634
4-hydroxy-N-[(Z)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-1-oxo-2H-isoquinoline-3-carboxamide
CID 71086640
2-[(4-chlorophenyl)carbamoylamino]-N-[3-(5-nitrofuran-2-yl)prop-2-enylideneamino]acetamide
CID 71086661
N-[(2S)-4-methyl-1-[(2Z)-2-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]-1-oxopentan-2-yl]thiophene-2-carboxamide
CID 6445699
N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 89261821
N,N-dimethylformamide;[(E)-(5-nitrofuran-2-yl)methylideneamino]urea
CID 174920742
N-methyl-2-[(5-nitrofuran-2-yl)methylidene]butan-1-amine
CID 79329289
2-methyl-5-[(E)-2-(5-nitrofuran-2-yl)ethenyl]furan
CID 91873040

Frequently Asked Questions

What is the IUPAC name of bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)?
The IUPAC name of bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+) (CID 11982845) is bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+).
What is the SMILES notation for bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)?
The canonical SMILES for bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+) is CC/N=C(/[S-])N/N=C/C=C/c1ccc([N+](=O)[O-])o1.CC/N=C(\[S-])N/N=C/C=C/c1ccc([N+](=O)[O-])o1.[Pd+2].
What is the InChIKey of bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)?
The InChIKey is ICORSEFGSPNNEE-RSOGRDPQSA-L. The full InChI is InChI=1S/2C10H12N4O3S.Pd/c2*1-2-11-10(18)13-12-7-3-4-8-5-6-9(17-8)14(15)16;/h2*3-7H,2H2,1H3,(H2,11,13,18);/q;;+2/p-2/b2*4-3+,12-7+;.
What are the key properties of bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+)?
bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+) has a molecular weight of 641.00 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N'-ethyl-N-[(E)-[(E)-3-(5-nitrofuran-2-yl)prop-2-enylidene]amino]carbamimidothioate);palladium(2+) is sourced from PubChem (CID 11982845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).