1-piperazin-1-ylethanethiol

C6H14N2S — CID 87864929

IUPAC1-piperazin-1-ylethanethiol
SMILESCC(S)N1CCNCC1
InChIInChI=1S/C6H14N2S/c1-6(9)8-4-2-7-3-5-8/h6-7,9H,2-5H2,1H3
InChIKeyPRMUXRJBQRVXJX-UHFFFAOYSA-N
MW146.26 g/mol
LogP0.17
Rot. Bonds1

About 1-piperazin-1-ylethanethiol

1-piperazin-1-ylethanethiol (PubChem CID 87864929) has the molecular formula C6H14N2S and a molecular weight of 146.26 g/mol. Its IUPAC name is 1-piperazin-1-ylethanethiol.

Molecular Properties

Compound Name1-piperazin-1-ylethanethiol
PubChem CID87864929
Molecular FormulaC6H14N2S
Molecular Weight146.26 g/mol
Exact Mass146.09
IUPAC Name1-piperazin-1-ylethanethiol
SMILESCC(S)N1CCNCC1
InChIInChI=1S/C6H14N2S/c1-6(9)8-4-2-7-3-5-8/h6-7,9H,2-5H2,1H3
InChIKeyPRMUXRJBQRVXJX-UHFFFAOYSA-N
XLogP0.17
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.26
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-ylethanethiol?
The IUPAC name of 1-piperazin-1-ylethanethiol (CID 87864929) is 1-piperazin-1-ylethanethiol.
What is the SMILES notation for 1-piperazin-1-ylethanethiol?
The canonical SMILES for 1-piperazin-1-ylethanethiol is CC(S)N1CCNCC1.
What is the InChIKey of 1-piperazin-1-ylethanethiol?
The InChIKey is PRMUXRJBQRVXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2S/c1-6(9)8-4-2-7-3-5-8/h6-7,9H,2-5H2,1H3.
What are the key properties of 1-piperazin-1-ylethanethiol?
1-piperazin-1-ylethanethiol has a molecular weight of 146.26 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-ylethanethiol is sourced from PubChem (CID 87864929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).