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

C20H24N4S4Zn — CID 4034096

IUPACbis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc
SMILES[H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[Zn]
InChIInChI=1S/2C10H12N2S2.Zn/c2*1-8(11-12-10(13)14-2)9-6-4-3-5-7-9;/h2*3-7H,1-2H3,(H,12,13);
InChIKeyDJUBENPTHKYLBQ-UHFFFAOYSA-N
MW514.10 g/mol
LogP5.03
Rot. Bonds4

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

bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc (PubChem CID 4034096) has the molecular formula C20H24N4S4Zn and a molecular weight of 514.10 g/mol. Its IUPAC name is bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc.

Molecular Properties

Compound Namebis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc
PubChem CID4034096
Molecular FormulaC20H24N4S4Zn
Molecular Weight514.10 g/mol
Exact Mass512.02
IUPAC Namebis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc
SMILES[H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[Zn]
InChIInChI=1S/2C10H12N2S2.Zn/c2*1-8(11-12-10(13)14-2)9-6-4-3-5-7-9;/h2*3-7H,1-2H3,(H,12,13);
InChIKeyDJUBENPTHKYLBQ-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 ≤ 500514.10
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': 'heavy_metal', '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'}

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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-phenylethylideneamino)azanide);zinc?
The IUPAC name of bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc (CID 4034096) is bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc.
What is the SMILES notation for bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc?
The canonical SMILES for bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc is [H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[H]/[S+]=C(/[N-]N=C(C)c1ccccc1)SC.[Zn].
What is the InChIKey of bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc?
The InChIKey is DJUBENPTHKYLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H12N2S2.Zn/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);zinc?
bis([methylsulfanyl(sulfoniumylidene)methyl]-(1-phenylethylideneamino)azanide);zinc has a molecular weight of 514.10 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);zinc is sourced from PubChem (CID 4034096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).