piperazin-4-ium-1-carbodithioate

C5H10N2S2 — CID 71677620

IUPACpiperazin-4-ium-1-carbodithioate
SMILESS=C([S-])N1CC[NH2+]CC1
InChIInChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)
InChIKeyIDIICHZCEIGXGB-UHFFFAOYSA-N
MW162.28 g/mol
LogP-1.30
Rot. Bonds

About piperazin-4-ium-1-carbodithioate

piperazin-4-ium-1-carbodithioate (PubChem CID 71677620) has the molecular formula C5H10N2S2 and a molecular weight of 162.28 g/mol. Its IUPAC name is piperazin-4-ium-1-carbodithioate.

Molecular Properties

Compound Namepiperazin-4-ium-1-carbodithioate
PubChem CID71677620
Molecular FormulaC5H10N2S2
Molecular Weight162.28 g/mol
Exact Mass162.03
IUPAC Namepiperazin-4-ium-1-carbodithioate
SMILESS=C([S-])N1CC[NH2+]CC1
InChIInChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)
InChIKeyIDIICHZCEIGXGB-UHFFFAOYSA-N
XLogP-1.30
TPSA19.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 5-1.30
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'}

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Frequently Asked Questions

What is the IUPAC name of piperazin-4-ium-1-carbodithioate?
The IUPAC name of piperazin-4-ium-1-carbodithioate (CID 71677620) is piperazin-4-ium-1-carbodithioate.
What is the SMILES notation for piperazin-4-ium-1-carbodithioate?
The canonical SMILES for piperazin-4-ium-1-carbodithioate is S=C([S-])N1CC[NH2+]CC1.
What is the InChIKey of piperazin-4-ium-1-carbodithioate?
The InChIKey is IDIICHZCEIGXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S2/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9).
What are the key properties of piperazin-4-ium-1-carbodithioate?
piperazin-4-ium-1-carbodithioate has a molecular weight of 162.28 g/mol, XLogP of -1.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-4-ium-1-carbodithioate is sourced from PubChem (CID 71677620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).