bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium

C30H28N4PdS4 — CID 50909936

IUPACbis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium
SMILESCSC(=S)NN=C(c1ccccc1)c1ccccc1.CSC(=S)NN=C(c1ccccc1)c1ccccc1.[Pd]
InChIInChI=1S/2C15H14N2S2.Pd/c2*1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*2-11H,1H3,(H,17,18);
InChIKeyPFMDHILQDCKOJA-UHFFFAOYSA-N
MW679.27 g/mol
LogP7.35
Rot. Bonds6

About bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium

bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium (PubChem CID 50909936) has the molecular formula C30H28N4PdS4 and a molecular weight of 679.27 g/mol. Its IUPAC name is bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium.

Molecular Properties

Compound Namebis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium
PubChem CID50909936
Molecular FormulaC30H28N4PdS4
Molecular Weight679.27 g/mol
Exact Mass678.02
IUPAC Namebis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium
SMILESCSC(=S)NN=C(c1ccccc1)c1ccccc1.CSC(=S)NN=C(c1ccccc1)c1ccccc1.[Pd]
InChIInChI=1S/2C15H14N2S2.Pd/c2*1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*2-11H,1H3,(H,17,18);
InChIKeyPFMDHILQDCKOJA-UHFFFAOYSA-N
XLogP7.35
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.27
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl N-(benzhydrylideneamino)carbamodithioate
CID 3445844
Benzyl N'-benzhydrylidenehydrazinecarbodithioate
CID 86020457
[(E)-[[4-[(E)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
CID 89888919
N-(benzhydrylideneamino)methanamine;benzhydrylidenehydrazine
CID 91030836
[[[4-[(Z)-N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
CID 123364311
[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea
CID 123495137
5,6-diphenyl-2H-1,2,4-triazine-3-thione;methane;3-methylidene-5,6-diphenyl-2H-1,2,4-triazine
CID 159301160
[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea;ethane
CID 161221601
[[[3-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]-5-methylphenyl]-phenylmethylidene]amino]thiourea
CID 161221602
[[[4-[N-(carbamothioylamino)-C-phenylcarbonimidoyl]phenyl]-phenylmethylidene]amino]thiourea;ethane
CID 161292673
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel
CID 3445843
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);cobalt
CID 3508483

Frequently Asked Questions

What is the IUPAC name of bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium?
The IUPAC name of bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium (CID 50909936) is bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium.
What is the SMILES notation for bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium?
The canonical SMILES for bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium is CSC(=S)NN=C(c1ccccc1)c1ccccc1.CSC(=S)NN=C(c1ccccc1)c1ccccc1.[Pd].
What is the InChIKey of bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium?
The InChIKey is PFMDHILQDCKOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14N2S2.Pd/c2*1-19-15(18)17-16-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;/h2*2-11H,1H3,(H,17,18);.
What are the key properties of bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium?
bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium has a molecular weight of 679.27 g/mol, XLogP of 7.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(methyl N-(benzhydrylideneamino)carbamodithioate);palladium is sourced from PubChem (CID 50909936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).