bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin

C38H44F2N4S4Sn — CID 50909647

IUPACbis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin
SMILESCCCC[Sn]CCCC.Fc1ccccc1C=NNC(=S)SCc1ccccc1.Fc1ccccc1C=NNC(=S)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
LogP11.06
Rot. Bonds14

About bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin

bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin (PubChem CID 50909647) has the molecular formula C38H44F2N4S4Sn and a molecular weight of 841.77 g/mol. Its IUPAC name is bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin.

Molecular Properties

Compound Namebis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin
PubChem CID50909647
Molecular FormulaC38H44F2N4S4Sn
Molecular Weight841.77 g/mol
Exact Mass842.14
IUPAC Namebis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin
SMILESCCCC[Sn]CCCC.Fc1ccccc1C=NNC(=S)SCc1ccccc1.Fc1ccccc1C=NNC(=S)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
XLogP11.06
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.77
LogP ≤ 511.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

Benzyl (E)-3-(2-methylbenzylidene)dithiocarbazate
CID 139081979
Octyl (2E)-2-[2-(diphenylphosphanyl)benzylidene] hydrazinecarbodithioate
CID 139086651
benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate
CID 3361565
benzyl N-[(Z)-(2-fluorophenyl)methylideneamino]carbamodithioate
CID 5804008
benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
CID 6788707
Bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin
CID 3361564
Bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin
CID 5210252
bis(benzyl N-[1-(2-fluorophenyl)ethylideneamino]carbamodithioate);palladium(2+)
CID 50918451
bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin
CID 50919923
bis(benzyl N-[(Z)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate);palladium
CID 50930356
4,5-bis(benzylsulfanyl)-1H-pyridazine-6-thione
CID 53470775
benzyl N-[(E)-[(2Z)-2-(benzylsulfanylcarbothioylhydrazinylidene)-1,2-diphenylethylidene]amino]carbamodithioate
CID 177633325

Frequently Asked Questions

What is the IUPAC name of bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin?
The IUPAC name of bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin (CID 50909647) is bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin.
What is the SMILES notation for bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin?
The canonical SMILES for bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin is CCCC[Sn]CCCC.Fc1ccccc1C=NNC(=S)SCc1ccccc1.Fc1ccccc1C=NNC(=S)SCc1ccccc1.
What is the InChIKey of bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);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(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin?
bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin has a molecular weight of 841.77 g/mol, XLogP of 11.06, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate);dibutyltin is sourced from PubChem (CID 50909647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).