bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin

C32H50N4S4Sn — CID 50910755

IUPACbis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin
SMILESCCC(C)=NNC(=S)SCc1ccccc1.CCC(C)=NNC(=S)SCc1ccccc1.CCCC[Sn]CCCC
InChIInChI=1S/2C12H16N2S2.2C4H9.Sn/c2*1-3-10(2)13-14-12(15)16-9-11-7-5-4-6-8-11;2*1-3-4-2;/h2*4-8H,3,9H2,1-2H3,(H,14,15);2*1,3-4H2,2H3;
InChIKeyFXSFUQLBNOZYQT-UHFFFAOYSA-N
MW737.76 g/mol
LogP10.29
Rot. Bonds14

About bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin

bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin (PubChem CID 50910755) has the molecular formula C32H50N4S4Sn and a molecular weight of 737.76 g/mol. Its IUPAC name is bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin.

Molecular Properties

Compound Namebis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin
PubChem CID50910755
Molecular FormulaC32H50N4S4Sn
Molecular Weight737.76 g/mol
Exact Mass738.19
IUPAC Namebis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin
SMILESCCC(C)=NNC(=S)SCc1ccccc1.CCC(C)=NNC(=S)SCc1ccccc1.CCCC[Sn]CCCC
InChIInChI=1S/2C12H16N2S2.2C4H9.Sn/c2*1-3-10(2)13-14-12(15)16-9-11-7-5-4-6-8-11;2*1-3-4-2;/h2*4-8H,3,9H2,1-2H3,(H,14,15);2*1,3-4H2,2H3;
InChIKeyFXSFUQLBNOZYQT-UHFFFAOYSA-N
XLogP10.29
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.76
LogP ≤ 510.29
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

5-Phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
CID 2825779
benzyl N-[(E)-[(2E)-2-(carbamimidoylhydrazono)propylidene]amino]carbamodithioate
CID 9573622
[(Z)-4-benzylsulfanylbutan-2-ylideneamino]thiourea
CID 5354428
Benzyl 3-[(E,E)-3-phenylprop-2-enylidene]dithiocarbazate
CID 9995677
Benzyl-3-(3-phenylprop-2-enylidene)dithiocarbazate
CID 73208027
Benzyl N'-benzhydrylidenehydrazinecarbodithioate
CID 86020457
benzyl N-(propan-2-ylideneamino)carbamodithioate
CID 101847890
(E)-[({[(3-Methylphenyl)methyl]sulfanyl}methanethioyl)amino](1-phenylpentylidene)amine
CID 139081227
Benzyl N-[(Z)-(1-methyl-2-sulfanylpropylidene)amino]carbamodithioate
CID 139085189
benzyl N-[1-(2-fluorophenyl)ethylideneamino]carbamodithioate
CID 3005798
benzyl N-[(E)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate
CID 6183594
benzyl N-[(Z)-1-(2-fluorophenyl)ethylideneamino]carbamodithioate
CID 9579007

Frequently Asked Questions

What is the IUPAC name of bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin?
The IUPAC name of bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin (CID 50910755) is bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin.
What is the SMILES notation for bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin?
The canonical SMILES for bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin is CCC(C)=NNC(=S)SCc1ccccc1.CCC(C)=NNC(=S)SCc1ccccc1.CCCC[Sn]CCCC.
What is the InChIKey of bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin?
The InChIKey is FXSFUQLBNOZYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H16N2S2.2C4H9.Sn/c2*1-3-10(2)13-14-12(15)16-9-11-7-5-4-6-8-11;2*1-3-4-2;/h2*4-8H,3,9H2,1-2H3,(H,14,15);2*1,3-4H2,2H3;.
What are the key properties of bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin?
bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin has a molecular weight of 737.76 g/mol, XLogP of 10.29, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl N-(butan-2-ylideneamino)carbamodithioate);dibutyltin is sourced from PubChem (CID 50910755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).