bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin

C38H46N4S4Sn — CID 50919923

IUPACbis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin
SMILESCCCC[Sn]CCCC.S=C(NN=Cc1ccccc1)SCc1ccccc1.S=C(NN=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
LogP10.78
Rot. Bonds14

About bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin

bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin (PubChem CID 50919923) has the molecular formula C38H46N4S4Sn and a molecular weight of 805.79 g/mol. Its IUPAC name is bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin.

Molecular Properties

Compound Namebis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin
PubChem CID50919923
Molecular FormulaC38H46N4S4Sn
Molecular Weight805.79 g/mol
Exact Mass806.16
IUPAC Namebis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin
SMILESCCCC[Sn]CCCC.S=C(NN=Cc1ccccc1)SCc1ccccc1.S=C(NN=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
XLogP10.78
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.79
LogP ≤ 510.78
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

nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
Benzyl 3-[(E)-benzylidene]dithiocarbazate
CID 6848772
Benzyl 3-[(E,E)-3-phenylprop-2-enylidene]dithiocarbazate
CID 9995677
Benzyl-3-(3-phenylprop-2-enylidene)dithiocarbazate
CID 73208027
S-Benzyl 3-(2-bromobenzylidene)dithiocarbazate
CID 139073294
Benzyl (E)-3-(2-methylbenzylidene)dithiocarbazate
CID 139081979
benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
CID 139081980
Octyl (2E)-2-[2-(diphenylphosphanyl)benzylidene] hydrazinecarbodithioate
CID 139086651
Benzyl N'-(2-chlorobenzylidene)hydrazinecarbodithioate
CID 168309549
[(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea
CID 2870311
Bis([benzylsulfanyl(sulfoniumylidene)methyl]-[(2-fluorophenyl)methylideneamino]azanide);dibutyltin
CID 3361564
Bis((benzylideneamino)-[benzylsulfanyl(sulfoniumylidene)methyl]azanide);dibutyltin
CID 5210252

Frequently Asked Questions

What is the IUPAC name of bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin?
The IUPAC name of bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin (CID 50919923) is bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin.
What is the SMILES notation for bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin?
The canonical SMILES for bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin is CCCC[Sn]CCCC.S=C(NN=Cc1ccccc1)SCc1ccccc1.S=C(NN=Cc1ccccc1)SCc1ccccc1.
What is the InChIKey of bis(benzyl N-(benzylideneamino)carbamodithioate);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(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin?
bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin has a molecular weight of 805.79 g/mol, XLogP of 10.78, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl N-(benzylideneamino)carbamodithioate);dibutyltin is sourced from PubChem (CID 50919923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).