bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin

C38H44F2N4S4Sn — CID 3361564

IUPACbis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin
SMILESCCCC[Sn]CCCC.[H]/[S+]=C(/[N-]N=Cc1ccccc1F)SCc1ccccc1.[H]/[S+]=C(/[N-]N=Cc1ccccc1F)SCc1ccccc1
InChIInChI=1S/2C15H13FN2S2.2C4H9.Sn/c2*16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12;2*1-3-4-2;/h2*1-10H,11H2,(H,18,19);2*1,3-4H2,2H3;
InChIKeyVQSLFEARKSRATR-UHFFFAOYSA-N
MW841.77 g/mol
LogP10.79
Rot. Bonds14

About bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin

bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin (PubChem CID 3361564) has the molecular formula C38H44F2N4S4Sn and a molecular weight of 841.77 g/mol. Its IUPAC name is bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin.

Molecular Properties

Compound Namebis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin
PubChem CID3361564
Molecular FormulaC38H44F2N4S4Sn
Molecular Weight841.77 g/mol
Exact Mass842.14
IUPAC Namebis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin
SMILESCCCC[Sn]CCCC.[H]/[S+]=C(/[N-]N=Cc1ccccc1F)SCc1ccccc1.[H]/[S+]=C(/[N-]N=Cc1ccccc1F)SCc1ccccc1
InChIInChI=1S/2C15H13FN2S2.2C4H9.Sn/c2*16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12;2*1-3-4-2;/h2*1-10H,11H2,(H,18,19);2*1,3-4H2,2H3;
InChIKeyVQSLFEARKSRATR-UHFFFAOYSA-N
XLogP10.79
TPSA52.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.77
LogP ≤ 510.79
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
Bis([benzylsulfanyl(sulfoniumylidene)methyl]-[1-(2-fluorophenyl)ethylideneamino]azanide);palladium(2+)
CID 4678257
Bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin
CID 5210252
bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(E)-1-(2-fluorophenyl)ethylideneamino]azanide);palladium
CID 5494237
bis((E)-benzylsulfanyl-[(Z)-(2-fluorophenyl)methylidenehydrazinylidene]-sulfidomethane);dioxomolybdenum(2+)
CID 10842661
bis((E)-benzylsulfanyl-[(Z)-(2-fluorophenyl)methylidenehydrazinylidene]-sulfidomethane);dioxomolybdenum(2+)
CID 15970547
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([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin?
The IUPAC name of bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin (CID 3361564) is bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin.
What is the SMILES notation for bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin?
The canonical SMILES for bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin is CCCC[Sn]CCCC.[H]/[S+]=C(/[N-]N=Cc1ccccc1F)SCc1ccccc1.[H]/[S+]=C(/[N-]N=Cc1ccccc1F)SCc1ccccc1.
What is the InChIKey of bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin?
The InChIKey is VQSLFEARKSRATR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13FN2S2.2C4H9.Sn/c2*16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12;2*1-3-4-2;/h2*1-10H,11H2,(H,18,19);2*1,3-4H2,2H3;.
What are the key properties of bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin?
bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin has a molecular weight of 841.77 g/mol, XLogP of 10.79, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin is sourced from PubChem (CID 3361564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).