piperazin-1-ylcarbamodithioic acid

C5H11N3S2 — CID 15871838

IUPACpiperazin-1-ylcarbamodithioic acid
SMILESS=C(S)NN1CCNCC1
InChIInChI=1S/C5H11N3S2/c9-5(10)7-8-3-1-6-2-4-8/h6H,1-4H2,(H2,7,9,10)
InChIKeySYQNCORZHMQJLS-UHFFFAOYSA-N
MW177.30 g/mol
LogP-0.39
Rot. Bonds1

About piperazin-1-ylcarbamodithioic acid

piperazin-1-ylcarbamodithioic acid (PubChem CID 15871838) has the molecular formula C5H11N3S2 and a molecular weight of 177.30 g/mol. Its IUPAC name is piperazin-1-ylcarbamodithioic acid.

Molecular Properties

Compound Namepiperazin-1-ylcarbamodithioic acid
PubChem CID15871838
Molecular FormulaC5H11N3S2
Molecular Weight177.30 g/mol
Exact Mass177.04
IUPAC Namepiperazin-1-ylcarbamodithioic acid
SMILESS=C(S)NN1CCNCC1
InChIInChI=1S/C5H11N3S2/c9-5(10)7-8-3-1-6-2-4-8/h6H,1-4H2,(H2,7,9,10)
InChIKeySYQNCORZHMQJLS-UHFFFAOYSA-N
XLogP-0.39
TPSA27.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze piperazin-1-ylcarbamodithioic acid 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 piperazin-1-ylcarbamodithioic acid?
The IUPAC name of piperazin-1-ylcarbamodithioic acid (CID 15871838) is piperazin-1-ylcarbamodithioic acid.
What is the SMILES notation for piperazin-1-ylcarbamodithioic acid?
The canonical SMILES for piperazin-1-ylcarbamodithioic acid is S=C(S)NN1CCNCC1.
What is the InChIKey of piperazin-1-ylcarbamodithioic acid?
The InChIKey is SYQNCORZHMQJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3S2/c9-5(10)7-8-3-1-6-2-4-8/h6H,1-4H2,(H2,7,9,10).
What are the key properties of piperazin-1-ylcarbamodithioic acid?
piperazin-1-ylcarbamodithioic acid has a molecular weight of 177.30 g/mol, XLogP of -0.39, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-ylcarbamodithioic acid is sourced from PubChem (CID 15871838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).