hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate

C20H31N3S3 — CID 118725417

IUPAChexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
SMILESCCCCCCSC(=S)N1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C20H31N3S3/c1-2-3-4-8-17-26-20(25)23-15-13-22(14-16-23)19(24)21-12-11-18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3,(H,21,24)
InChIKeyJLSSNCLHOSKTKZ-UHFFFAOYSA-N
MW409.69 g/mol
LogP4.32
Rot. Bonds8

About hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate

hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate (PubChem CID 118725417) has the molecular formula C20H31N3S3 and a molecular weight of 409.69 g/mol. Its IUPAC name is hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Namehexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
PubChem CID118725417
Molecular FormulaC20H31N3S3
Molecular Weight409.69 g/mol
Exact Mass409.17
IUPAC Namehexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate
SMILESCCCCCCSC(=S)N1CCN(C(=S)NCCc2ccccc2)CC1
InChIInChI=1S/C20H31N3S3/c1-2-3-4-8-17-26-20(25)23-15-13-22(14-16-23)19(24)21-12-11-18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3,(H,21,24)
InChIKeyJLSSNCLHOSKTKZ-UHFFFAOYSA-N
XLogP4.32
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.69
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
The IUPAC name of hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate (CID 118725417) is hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate.
What is the SMILES notation for hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
The canonical SMILES for hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate is CCCCCCSC(=S)N1CCN(C(=S)NCCc2ccccc2)CC1.
What is the InChIKey of hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
The InChIKey is JLSSNCLHOSKTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3S3/c1-2-3-4-8-17-26-20(25)23-15-13-22(14-16-23)19(24)21-12-11-18-9-6-5-7-10-18/h5-7,9-10H,2-4,8,11-17H2,1H3,(H,21,24).
What are the key properties of hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate?
hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate has a molecular weight of 409.69 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(2-phenylethylcarbamothioyl)piperazine-1-carbodithioate is sourced from PubChem (CID 118725417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).