dihexyl piperazine-1,4-dicarbodithioate

C18H34N2S4 — CID 10549351

IUPACdihexyl piperazine-1,4-dicarbodithioate
SMILESCCCCCCSC(=S)N1CCN(C(=S)SCCCCCC)CC1
InChIInChI=1S/C18H34N2S4/c1-3-5-7-9-15-23-17(21)19-11-13-20(14-12-19)18(22)24-16-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyUTWVQTVZRZOWLT-UHFFFAOYSA-N
MW406.75 g/mol
LogP5.80
Rot. Bonds10

About dihexyl piperazine-1,4-dicarbodithioate

dihexyl piperazine-1,4-dicarbodithioate (PubChem CID 10549351) has the molecular formula C18H34N2S4 and a molecular weight of 406.75 g/mol. Its IUPAC name is dihexyl piperazine-1,4-dicarbodithioate.

Molecular Properties

Compound Namedihexyl piperazine-1,4-dicarbodithioate
PubChem CID10549351
Molecular FormulaC18H34N2S4
Molecular Weight406.75 g/mol
Exact Mass406.16
IUPAC Namedihexyl piperazine-1,4-dicarbodithioate
SMILESCCCCCCSC(=S)N1CCN(C(=S)SCCCCCC)CC1
InChIInChI=1S/C18H34N2S4/c1-3-5-7-9-15-23-17(21)19-11-13-20(14-12-19)18(22)24-16-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyUTWVQTVZRZOWLT-UHFFFAOYSA-N
XLogP5.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.75
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl carbamodithioate
CID 3738854
pentyl ethanedithioate
CID 157162445
octyl nonanedithioate
CID 3826272
docosyl 2-hydroxyethanedithioate
CID 174514377
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
ethyl pyrrolidine-1-carbodithioate
CID 14287987
sodium;hydride;octyl carbamodithioate
CID 175140209
octadecyl prop-2-enedithioate
CID 15178433
hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
O-octyl octylsulfanylmethanethioate
CID 5142489
O-tridecyl tridecylsulfanylmethanethioate
CID 138471663
pentyl N,N-dimethylcarbamodithioate
CID 174553292

Frequently Asked Questions

What is the IUPAC name of dihexyl piperazine-1,4-dicarbodithioate?
The IUPAC name of dihexyl piperazine-1,4-dicarbodithioate (CID 10549351) is dihexyl piperazine-1,4-dicarbodithioate.
What is the SMILES notation for dihexyl piperazine-1,4-dicarbodithioate?
The canonical SMILES for dihexyl piperazine-1,4-dicarbodithioate is CCCCCCSC(=S)N1CCN(C(=S)SCCCCCC)CC1.
What is the InChIKey of dihexyl piperazine-1,4-dicarbodithioate?
The InChIKey is UTWVQTVZRZOWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2S4/c1-3-5-7-9-15-23-17(21)19-11-13-20(14-12-19)18(22)24-16-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of dihexyl piperazine-1,4-dicarbodithioate?
dihexyl piperazine-1,4-dicarbodithioate has a molecular weight of 406.75 g/mol, XLogP of 5.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl piperazine-1,4-dicarbodithioate is sourced from PubChem (CID 10549351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).