4-methylpiperazin-4-ium-1-carbodithioate

C6H12N2S2 — CID 6983960

IUPAC4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(C(=S)[S-])CC1
InChIInChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyZRNARZDEJVFNSK-UHFFFAOYSA-N
MW176.31 g/mol
LogP-1.35
Rot. Bonds

About 4-methylpiperazin-4-ium-1-carbodithioate

4-methylpiperazin-4-ium-1-carbodithioate (PubChem CID 6983960) has the molecular formula C6H12N2S2 and a molecular weight of 176.31 g/mol. Its IUPAC name is 4-methylpiperazin-4-ium-1-carbodithioate.

Molecular Properties

Compound Name4-methylpiperazin-4-ium-1-carbodithioate
PubChem CID6983960
Molecular FormulaC6H12N2S2
Molecular Weight176.31 g/mol
Exact Mass176.04
IUPAC Name4-methylpiperazin-4-ium-1-carbodithioate
SMILESC[NH+]1CCN(C(=S)[S-])CC1
InChIInChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10)
InChIKeyZRNARZDEJVFNSK-UHFFFAOYSA-N
XLogP-1.35
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 4-methylpiperazin-4-ium-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylpiperazin-4-ium-1-carbodithioate?
The IUPAC name of 4-methylpiperazin-4-ium-1-carbodithioate (CID 6983960) is 4-methylpiperazin-4-ium-1-carbodithioate.
What is the SMILES notation for 4-methylpiperazin-4-ium-1-carbodithioate?
The canonical SMILES for 4-methylpiperazin-4-ium-1-carbodithioate is C[NH+]1CCN(C(=S)[S-])CC1.
What is the InChIKey of 4-methylpiperazin-4-ium-1-carbodithioate?
The InChIKey is ZRNARZDEJVFNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2S2/c1-7-2-4-8(5-3-7)6(9)10/h2-5H2,1H3,(H,9,10).
What are the key properties of 4-methylpiperazin-4-ium-1-carbodithioate?
4-methylpiperazin-4-ium-1-carbodithioate has a molecular weight of 176.31 g/mol, XLogP of -1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpiperazin-4-ium-1-carbodithioate is sourced from PubChem (CID 6983960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).