bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+)

C24H24Cl2N4O2PdS2 — CID 11707259

IUPACbis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+)
SMILESO=C(/N=C(/[S-])N1CCCC1)c1ccccc1Cl.O=C(/N=C(\[S-])N1CCCC1)c1ccccc1Cl.[Pd+2]
InChIInChI=1S/2C12H13ClN2OS.Pd/c2*13-10-6-2-1-5-9(10)11(16)14-12(17)15-7-3-4-8-15;/h2*1-2,5-6H,3-4,7-8H2,(H,14,16,17);/q;;+2/p-2
InChIKeySSIWZSDCAGQMLI-UHFFFAOYSA-L
MW641.94 g/mol
LogP4.96
Rot. Bonds2

About bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+)

bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+) (PubChem CID 11707259) has the molecular formula C24H24Cl2N4O2PdS2 and a molecular weight of 641.94 g/mol. Its IUPAC name is bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+).

Molecular Properties

Compound Namebis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+)
PubChem CID11707259
Molecular FormulaC24H24Cl2N4O2PdS2
Molecular Weight641.94 g/mol
Exact Mass639.98
IUPAC Namebis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+)
SMILESO=C(/N=C(/[S-])N1CCCC1)c1ccccc1Cl.O=C(/N=C(\[S-])N1CCCC1)c1ccccc1Cl.[Pd+2]
InChIInChI=1S/2C12H13ClN2OS.Pd/c2*13-10-6-2-1-5-9(10)11(16)14-12(17)15-7-3-4-8-15;/h2*1-2,5-6H,3-4,7-8H2,(H,14,16,17);/q;;+2/p-2
InChIKeySSIWZSDCAGQMLI-UHFFFAOYSA-L
XLogP4.96
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.94
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

bis(N'-(2-chlorobenzoyl)-N,N-dimethylcarbamimidothioate);palladium(2+)
CID 11678747
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
1-(2-chlorobenzoyl)azepan-4-one
CID 84581173
(2-chlorophenyl)-(1,3-dihydroisoindol-2-yl)methanone
CID 110472967
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
(2-chlorophenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 668837
2-chloro-N-[4-(2-chlorobenzoyl)iminocyclohexa-2,5-dien-1-ylidene]benzamide
CID 5254446
azepan-1-yl-(3-chloro-2-fluorophenyl)methanone
CID 80949460
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
(2-chlorophenyl)-(1-pyrrolidin-1-ylcyclopentyl)methanone
CID 79059436
2-[1-(2-chlorobenzoyl)piperidin-4-yl]-1-piperidin-1-ylethanone
CID 46295282

Frequently Asked Questions

What is the IUPAC name of bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+)?
The IUPAC name of bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+) (CID 11707259) is bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+).
What is the SMILES notation for bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+)?
The canonical SMILES for bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+) is O=C(/N=C(/[S-])N1CCCC1)c1ccccc1Cl.O=C(/N=C(\[S-])N1CCCC1)c1ccccc1Cl.[Pd+2].
What is the InChIKey of bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+)?
The InChIKey is SSIWZSDCAGQMLI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H13ClN2OS.Pd/c2*13-10-6-2-1-5-9(10)11(16)14-12(17)15-7-3-4-8-15;/h2*1-2,5-6H,3-4,7-8H2,(H,14,16,17);/q;;+2/p-2.
What are the key properties of bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+)?
bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+) has a molecular weight of 641.94 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(2-chlorobenzoyl)pyrrolidine-1-carboximidothioate);palladium(2+) is sourced from PubChem (CID 11707259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).