2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol

C13H24N2S — CID 103073168

IUPAC2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(C2CCCC2)CC1
InChIInChI=1S/C13H24N2S/c1-12(11-16)10-14-6-8-15(9-7-14)13-4-2-3-5-13/h13,16H,1-11H2
InChIKeyQMAWRQCZWCGAMW-UHFFFAOYSA-N
MW240.42 g/mol
LogP2.03
Rot. Bonds4

About 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol

2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol (PubChem CID 103073168) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
PubChem CID103073168
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN1CCN(C2CCCC2)CC1
InChIInChI=1S/C13H24N2S/c1-12(11-16)10-14-6-8-15(9-7-14)13-4-2-3-5-13/h13,16H,1-11H2
InChIKeyQMAWRQCZWCGAMW-UHFFFAOYSA-N
XLogP2.03
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol 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 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol (CID 103073168) is 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol is C=C(CS)CN1CCN(C2CCCC2)CC1.
What is the InChIKey of 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
The InChIKey is QMAWRQCZWCGAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-12(11-16)10-14-6-8-15(9-7-14)13-4-2-3-5-13/h13,16H,1-11H2.
What are the key properties of 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol?
2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol has a molecular weight of 240.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopentylpiperazin-1-yl)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).