piperazin-1-yl carbamodithioate

C5H11N3S2 — CID 22764377

IUPACpiperazin-1-yl carbamodithioate
SMILESNC(=S)SN1CCNCC1
InChIInChI=1S/C5H11N3S2/c6-5(9)10-8-3-1-7-2-4-8/h7H,1-4H2,(H2,6,9)
InChIKeyZVNRTWMTMGHCAA-UHFFFAOYSA-N
MW177.30 g/mol
LogP-0.22
Rot. Bonds1

About piperazin-1-yl carbamodithioate

piperazin-1-yl carbamodithioate (PubChem CID 22764377) has the molecular formula C5H11N3S2 and a molecular weight of 177.30 g/mol. Its IUPAC name is piperazin-1-yl carbamodithioate.

Molecular Properties

Compound Namepiperazin-1-yl carbamodithioate
PubChem CID22764377
Molecular FormulaC5H11N3S2
Molecular Weight177.30 g/mol
Exact Mass177.04
IUPAC Namepiperazin-1-yl carbamodithioate
SMILESNC(=S)SN1CCNCC1
InChIInChI=1S/C5H11N3S2/c6-5(9)10-8-3-1-7-2-4-8/h7H,1-4H2,(H2,6,9)
InChIKeyZVNRTWMTMGHCAA-UHFFFAOYSA-N
XLogP-0.22
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.30
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl carbamodithioate?
The IUPAC name of piperazin-1-yl carbamodithioate (CID 22764377) is piperazin-1-yl carbamodithioate.
What is the SMILES notation for piperazin-1-yl carbamodithioate?
The canonical SMILES for piperazin-1-yl carbamodithioate is NC(=S)SN1CCNCC1.
What is the InChIKey of piperazin-1-yl carbamodithioate?
The InChIKey is ZVNRTWMTMGHCAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3S2/c6-5(9)10-8-3-1-7-2-4-8/h7H,1-4H2,(H2,6,9).
What are the key properties of piperazin-1-yl carbamodithioate?
piperazin-1-yl carbamodithioate has a molecular weight of 177.30 g/mol, XLogP of -0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl carbamodithioate is sourced from PubChem (CID 22764377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).