butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate

C17H25N3S3 — CID 118725409

IUPACbutyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate
SMILESCCCCSC(=S)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C17H25N3S3/c1-2-3-13-23-17(22)20-11-9-19(10-12-20)16(21)18-14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,18,21)
InChIKeyNODLMBZGYKJIQX-UHFFFAOYSA-N
MW367.61 g/mol
LogP3.50
Rot. Bonds5

About butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate

butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate (PubChem CID 118725409) has the molecular formula C17H25N3S3 and a molecular weight of 367.61 g/mol. Its IUPAC name is butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate.

Molecular Properties

Compound Namebutyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate
PubChem CID118725409
Molecular FormulaC17H25N3S3
Molecular Weight367.61 g/mol
Exact Mass367.12
IUPAC Namebutyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate
SMILESCCCCSC(=S)N1CCN(C(=S)NCc2ccccc2)CC1
InChIInChI=1S/C17H25N3S3/c1-2-3-13-23-17(22)20-11-9-19(10-12-20)16(21)18-14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,18,21)
InChIKeyNODLMBZGYKJIQX-UHFFFAOYSA-N
XLogP3.50
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.61
LogP ≤ 53.50
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 butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate?
The IUPAC name of butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate (CID 118725409) is butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate.
What is the SMILES notation for butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate?
The canonical SMILES for butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate is CCCCSC(=S)N1CCN(C(=S)NCc2ccccc2)CC1.
What is the InChIKey of butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate?
The InChIKey is NODLMBZGYKJIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3S3/c1-2-3-13-23-17(22)20-11-9-19(10-12-20)16(21)18-14-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3,(H,18,21).
What are the key properties of butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate?
butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate has a molecular weight of 367.61 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(benzylcarbamothioyl)piperazine-1-carbodithioate is sourced from PubChem (CID 118725409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).