bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin

C38H46N4S4Sn — CID 5210252

IUPACbis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin
SMILESCCCC[Sn]CCCC.[H]/[S+]=C(/[N-]N=Cc1ccccc1)SCc1ccccc1.[H]/[S+]=C(/[N-]N=Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/2C15H14N2S2.2C4H9.Sn/c2*18-15(19-12-14-9-5-2-6-10-14)17-16-11-13-7-3-1-4-8-13;2*1-3-4-2;/h2*1-11H,12H2,(H,17,18);2*1,3-4H2,2H3;
InChIKeyCOTWSNWCVXFOKU-UHFFFAOYSA-N
MW805.79 g/mol
LogP10.52
Rot. Bonds14

About bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin

bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin (PubChem CID 5210252) has the molecular formula C38H46N4S4Sn and a molecular weight of 805.79 g/mol. Its IUPAC name is bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin.

Molecular Properties

Compound Namebis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin
PubChem CID5210252
Molecular FormulaC38H46N4S4Sn
Molecular Weight805.79 g/mol
Exact Mass806.16
IUPAC Namebis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin
SMILESCCCC[Sn]CCCC.[H]/[S+]=C(/[N-]N=Cc1ccccc1)SCc1ccccc1.[H]/[S+]=C(/[N-]N=Cc1ccccc1)SCc1ccccc1
InChIInChI=1S/2C15H14N2S2.2C4H9.Sn/c2*18-15(19-12-14-9-5-2-6-10-14)17-16-11-13-7-3-1-4-8-13;2*1-3-4-2;/h2*1-11H,12H2,(H,17,18);2*1,3-4H2,2H3;
InChIKeyCOTWSNWCVXFOKU-UHFFFAOYSA-N
XLogP10.52
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.79
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

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Related Compounds

bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(Z)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium
CID 9579006
Benzyl (E)-3-(2-methylbenzylidene)dithiocarbazate
CID 139081979
Bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin
CID 3361564
Bis((benzylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);copper
CID 3390067
Bis([benzylsulfanyl(sulfoniumylidene)methyl]-(butan-2-ylideneamino)azanide);dibutyltin
CID 3579821
Bis((benzylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);platinum
CID 4032774
Bis((benzylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);nickel
CID 4320080
Bis([benzylsulfanyl(sulfoniumylidene)methyl]-[1-(2-fluorophenyl)ethylideneamino]azanide);palladium(2+)
CID 4678257
Bis((benzylideneamino)-[methylsulfanyl(sulfoniumylidene)methyl]azanide);palladium
CID 5036355
bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium
CID 5494237
bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin
CID 50909647
bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin
CID 50919923

Frequently Asked Questions

What is the IUPAC name of bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin?
The IUPAC name of bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin (CID 5210252) is bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin.
What is the SMILES notation for bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin?
The canonical SMILES for bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin is CCCC[Sn]CCCC.[H]/[S+]=C(/[N-]N=Cc1ccccc1)SCc1ccccc1.[H]/[S+]=C(/[N-]N=Cc1ccccc1)SCc1ccccc1.
What is the InChIKey of bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin?
The InChIKey is COTWSNWCVXFOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H14N2S2.2C4H9.Sn/c2*18-15(19-12-14-9-5-2-6-10-14)17-16-11-13-7-3-1-4-8-13;2*1-3-4-2;/h2*1-11H,12H2,(H,17,18);2*1,3-4H2,2H3;.
What are the key properties of bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin?
bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin has a molecular weight of 805.79 g/mol, XLogP of 10.52, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin is sourced from PubChem (CID 5210252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).