[benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper

C14H13ClCuN3S2 — CID 3904172

IUPAC[benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper
SMILESCl[Cu].[H]/[S+]=C(/[N-]N=Cc1ccccn1)SCc1ccccc1
InChIInChI=1S/C14H13N3S2.ClH.Cu/c18-14(19-11-12-6-2-1-3-7-12)17-16-10-13-8-4-5-9-15-13;;/h1-10H,11H2,(H,15,17,18);1H;/q;;+1/p-1
InChIKeyLLCSJOHCWDJJPY-UHFFFAOYSA-M
MW386.41 g/mol
LogP3.78
Rot. Bonds4

About [benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper

[benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper (PubChem CID 3904172) has the molecular formula C14H13ClCuN3S2 and a molecular weight of 386.41 g/mol. Its IUPAC name is [benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper.

Molecular Properties

Compound Name[benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper
PubChem CID3904172
Molecular FormulaC14H13ClCuN3S2
Molecular Weight386.41 g/mol
Exact Mass384.95
IUPAC Name[benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper
SMILESCl[Cu].[H]/[S+]=C(/[N-]N=Cc1ccccn1)SCc1ccccc1
InChIInChI=1S/C14H13N3S2.ClH.Cu/c18-14(19-11-12-6-2-1-3-7-12)17-16-10-13-8-4-5-9-15-13;;/h1-10H,11H2,(H,15,17,18);1H;/q;;+1/p-1
InChIKeyLLCSJOHCWDJJPY-UHFFFAOYSA-M
XLogP3.78
TPSA39.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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([benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide);copper
CID 3344493
copper [(benzylamino)-sulfoniumylidenemethyl]-(pyridin-2-ylmethylideneamino)azanide
CID 135401859
bis([benzylsulfanyl(sulfoniumylidene)methyl]-(1-pyridin-2-ylethylideneamino)azanide);zinc
CID 5016029
dichlorocopper;[diethylamino(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
CID 3389171
[amino(sulfoniumylidene)methyl]-[(E)-pyridin-2-ylmethylideneamino]azanide;iron;sulfuric acid
CID 16678006
copper [azepan-1-yl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide
CID 3764126
N-(2-phenylethyl)-1-pyridin-2-ylmethanimine
CID 15790389
zinc bis(phenyl-[(Z)-pyridin-2-ylmethylideneamino]azanide)
CID 139168715
copper [[methyl(2-pyridin-2-ylethyl)amino]-sulfoniumylidenemethyl]-[(6-methyl-2-pyridinyl)methylideneamino]azanide
CID 5235739
N'-[(E)-pyridin-2-ylmethylideneamino]carbamimidoselenoate
CID 54577616
manganese(2+);pyridin-2-yl-(pyridin-2-ylmethylideneamino)azanide
CID 3585581
N-methyl-2-(pyridin-2-ylmethylideneamino)ethanamine
CID 101461429

Frequently Asked Questions

What is the IUPAC name of [benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper?
The IUPAC name of [benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper (CID 3904172) is [benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper.
What is the SMILES notation for [benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper?
The canonical SMILES for [benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper is Cl[Cu].[H]/[S+]=C(/[N-]N=Cc1ccccn1)SCc1ccccc1.
What is the InChIKey of [benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper?
The InChIKey is LLCSJOHCWDJJPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13N3S2.ClH.Cu/c18-14(19-11-12-6-2-1-3-7-12)17-16-10-13-8-4-5-9-15-13;;/h1-10H,11H2,(H,15,17,18);1H;/q;;+1/p-1.
What are the key properties of [benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper?
[benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper has a molecular weight of 386.41 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzylsulfanyl(sulfoniumylidene)methyl]-(pyridin-2-ylmethylideneamino)azanide;chlorocopper is sourced from PubChem (CID 3904172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).