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

C20H24N4NiS4 — CID 3876462

IUPACbis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel
SMILES[H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[Ni]
InChIInChI=1S/2C10H12N2S2.Ni/c2*1-8(11-12-10(13)14-2)9-6-4-3-5-7-9;/h2*3-7H,1-2H3,(H,12,13);
InChIKeyHHYKIWHZMNCWNU-UHFFFAOYSA-N
MW507.40 g/mol
LogP5.03
Rot. Bonds4

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

bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel (PubChem CID 3876462) has the molecular formula C20H24N4NiS4 and a molecular weight of 507.40 g/mol. Its IUPAC name is bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel.

Molecular Properties

Compound Namebis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel
PubChem CID3876462
Molecular FormulaC20H24N4NiS4
Molecular Weight507.40 g/mol
Exact Mass506.02
IUPAC Namebis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel
SMILES[H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[Ni]
InChIInChI=1S/2C10H12N2S2.Ni/c2*1-8(11-12-10(13)14-2)9-6-4-3-5-7-9;/h2*3-7H,1-2H3,(H,12,13);
InChIKeyHHYKIWHZMNCWNU-UHFFFAOYSA-N
XLogP5.03
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.40
LogP ≤ 55.03
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([amino(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);ZINC
CID 3981694
Bis((benzylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);platinum
CID 4032774
Bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);ZINC
CID 4034096

Frequently Asked Questions

What is the IUPAC name of bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel?
The IUPAC name of bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel (CID 3876462) is bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel.
What is the SMILES notation for bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel?
The canonical SMILES for bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel is [H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[Ni].
What is the InChIKey of bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel?
The InChIKey is HHYKIWHZMNCWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12N2S2.Ni/c2*1-8(11-12-10(13)14-2)9-6-4-3-5-7-9;/h2*3-7H,1-2H3,(H,12,13);.
What are the key properties of bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel?
bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);nickel has a molecular weight of 507.40 g/mol, XLogP of 5.03, 4 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-phenylethylideneamino)azanide);nickel is sourced from PubChem (CID 3876462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).