bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc

C30H30N6S4Zn — CID 5016029

IUPACbis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc
SMILES[H]/[S+]=C(/[N-]N=C(C)c1ccccn1)SCc1ccccc1.[H]/[S+]=C(/[N-]N=C(C)c1ccccn1)SCc1ccccc1.[Zn]
InChIInChI=1S/2C15H15N3S2.Zn/c2*1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13;/h2*2-10H,11H2,1H3,(H,16,18,19);
InChIKeyZAMPYDBUNDHRDA-UHFFFAOYSA-N
MW668.27 g/mol
LogP6.96
Rot. Bonds8

About bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc

bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc (PubChem CID 5016029) has the molecular formula C30H30N6S4Zn and a molecular weight of 668.27 g/mol. Its IUPAC name is bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc.

Molecular Properties

Compound Namebis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc
PubChem CID5016029
Molecular FormulaC30H30N6S4Zn
Molecular Weight668.27 g/mol
Exact Mass666.07
IUPAC Namebis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc
SMILES[H]/[S+]=C(/[N-]N=C(C)c1ccccn1)SCc1ccccc1.[H]/[S+]=C(/[N-]N=C(C)c1ccccn1)SCc1ccccc1.[Zn]
InChIInChI=1S/2C15H15N3S2.Zn/c2*1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13;/h2*2-10H,11H2,1H3,(H,16,18,19);
InChIKeyZAMPYDBUNDHRDA-UHFFFAOYSA-N
XLogP6.96
TPSA78.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.27
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper
CID 3344493
gallium bis([amino(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide)
CID 3746529
[benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper
CID 3904172
copper [(dipropylamino)-sulfoniumylidenemethyl]-(1-pyridin-2-ylethylideneamino)azanide
CID 3852051
bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);zinc
CID 50919422
copper;(E)-benzylsulfanyl-[(E)-1-pyridin-2-ylethylidenehydrazinylidene]-sulfidomethane;chloride
CID 139024330
bis(benzyl N-(1-pyridin-2-ylethylideneamino)carbamodithioate);copper
CID 50911424
[anilino(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;dibromozinc
CID 135502860
benzyl N-[(Z)-1-pyridin-2-ylethylideneamino]carbamodithioate;benzyl N-[(E)-1-pyridin-2-ylethylideneamino]carbamodithioate;dimethyltin
CID 20843990
[(cyclopentylamino)-sulfoniumylidenemethyl]-(1-pyridin-2-ylethylideneamino)azanide;dichlorocopper
CID 135469415
[azepan-1-yl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide;nickel;azide
CID 3433907
bismuth;[(4-methylpiperidin-1-yl)-sulfoniumylidenemethyl]-[(Z)-1-pyridin-2-ylethylideneamino]azanide;[(4-methylpiperidin-1-yl)-sulfoniumylidenemethyl]-[(E)-1-pyridin-2-ylethylideneamino]azanide;nitrate
CID 23350968

Frequently Asked Questions

What is the IUPAC name of bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc?
The IUPAC name of bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc (CID 5016029) is bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc.
What is the SMILES notation for bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc?
The canonical SMILES for bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc is [H]/[S+]=C(/[N-]N=C(C)c1ccccn1)SCc1ccccc1.[H]/[S+]=C(/[N-]N=C(C)c1ccccn1)SCc1ccccc1.[Zn].
What is the InChIKey of bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc?
The InChIKey is ZAMPYDBUNDHRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N3S2.Zn/c2*1-12(14-9-5-6-10-16-14)17-18-15(19)20-11-13-7-3-2-4-8-13;/h2*2-10H,11H2,1H3,(H,16,18,19);.
What are the key properties of bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc?
bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc has a molecular weight of 668.27 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc is sourced from PubChem (CID 5016029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).