bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel

C22H28N4NiS4 — CID 5191583

IUPACbis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel
SMILES[H]/[S+]=C(/[N-]N=C(CC)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(CC)c1ccccc1)SC.[Ni]
InChIInChI=1S/2C11H14N2S2.Ni/c2*1-3-10(12-13-11(14)15-2)9-7-5-4-6-8-9;/h2*4-8H,3H2,1-2H3,(H,13,14);
InChIKeyYBGQNHFSXZLCOI-UHFFFAOYSA-N
MW535.46 g/mol
LogP5.81
Rot. Bonds6

About bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel

bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel (PubChem CID 5191583) has the molecular formula C22H28N4NiS4 and a molecular weight of 535.46 g/mol. Its IUPAC name is bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel.

Molecular Properties

Compound Namebis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel
PubChem CID5191583
Molecular FormulaC22H28N4NiS4
Molecular Weight535.46 g/mol
Exact Mass534.06
IUPAC Namebis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel
SMILES[H]/[S+]=C(/[N-]N=C(CC)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(CC)c1ccccc1)SC.[Ni]
InChIInChI=1S/2C11H14N2S2.Ni/c2*1-3-10(12-13-11(14)15-2)9-7-5-4-6-8-9;/h2*4-8H,3H2,1-2H3,(H,13,14);
InChIKeyYBGQNHFSXZLCOI-UHFFFAOYSA-N
XLogP5.81
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.46
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);platinum
CID 3253054
Bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel
CID 3264051
Bis((benzylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);copper
CID 3390067
Copper;bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide)
CID 3409011
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel
CID 3445843
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);cobalt
CID 3508483
Bis([benzylsulfanyl(sulfoniumylidene)methyl]-(butan-2-ylideneamino)azanide);dibutyltin
CID 3579821
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);palladium
CID 3587001
Bis((benzhydrylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);platinum
CID 3653188
Bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel
CID 3876462
Bis([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);ZINC
CID 3981694
Bis((benzylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);platinum
CID 4032774

Frequently Asked Questions

What is the IUPAC name of bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel?
The IUPAC name of bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel (CID 5191583) is bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel.
What is the SMILES notation for bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel?
The canonical SMILES for bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel is [H]/[S+]=C(/[N-]N=C(CC)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(CC)c1ccccc1)SC.[Ni].
What is the InChIKey of bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel?
The InChIKey is YBGQNHFSXZLCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14N2S2.Ni/c2*1-3-10(12-13-11(14)15-2)9-7-5-4-6-8-9;/h2*4-8H,3H2,1-2H3,(H,13,14);.
What are the key properties of bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel?
bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel has a molecular weight of 535.46 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylpropylideneamino)azanide);nickel is sourced from PubChem (CID 5191583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).