methyl piperazine-1-carbodithioate

C6H12N2S2 — CID 21278808

IUPACmethyl piperazine-1-carbodithioate
SMILESCSC(=S)N1CCNCC1
InChIInChI=1S/C6H12N2S2/c1-10-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
InChIKeyWLBLAFYULDEUAB-UHFFFAOYSA-N
MW176.31 g/mol
LogP0.54
Rot. Bonds

About methyl piperazine-1-carbodithioate

methyl piperazine-1-carbodithioate (PubChem CID 21278808) has the molecular formula C6H12N2S2 and a molecular weight of 176.31 g/mol. Its IUPAC name is methyl piperazine-1-carbodithioate.

Molecular Properties

Compound Namemethyl piperazine-1-carbodithioate
PubChem CID21278808
Molecular FormulaC6H12N2S2
Molecular Weight176.31 g/mol
Exact Mass176.04
IUPAC Namemethyl piperazine-1-carbodithioate
SMILESCSC(=S)N1CCNCC1
InChIInChI=1S/C6H12N2S2/c1-10-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3
InChIKeyWLBLAFYULDEUAB-UHFFFAOYSA-N
XLogP0.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl piperazine-1-carbodithioate?
The IUPAC name of methyl piperazine-1-carbodithioate (CID 21278808) is methyl piperazine-1-carbodithioate.
What is the SMILES notation for methyl piperazine-1-carbodithioate?
The canonical SMILES for methyl piperazine-1-carbodithioate is CSC(=S)N1CCNCC1.
What is the InChIKey of methyl piperazine-1-carbodithioate?
The InChIKey is WLBLAFYULDEUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S2/c1-10-6(9)8-4-2-7-3-5-8/h7H,2-5H2,1H3.
What are the key properties of methyl piperazine-1-carbodithioate?
methyl piperazine-1-carbodithioate has a molecular weight of 176.31 g/mol, XLogP of 0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl piperazine-1-carbodithioate is sourced from PubChem (CID 21278808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).