3-(4-methylpiperazin-1-yl)propane-1-thiol

C8H18N2S — CID 13474085

IUPAC3-(4-methylpiperazin-1-yl)propane-1-thiol
SMILESCN1CCN(CCCS)CC1
InChIInChI=1S/C8H18N2S/c1-9-4-6-10(7-5-9)3-2-8-11/h11H,2-8H2,1H3
InChIKeyWVKFOTRZWCGTGL-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.55
Rot. Bonds3

About 3-(4-methylpiperazin-1-yl)propane-1-thiol

3-(4-methylpiperazin-1-yl)propane-1-thiol (PubChem CID 13474085) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propane-1-thiol.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propane-1-thiol
PubChem CID13474085
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name3-(4-methylpiperazin-1-yl)propane-1-thiol
SMILESCN1CCN(CCCS)CC1
InChIInChI=1S/C8H18N2S/c1-9-4-6-10(7-5-9)3-2-8-11/h11H,2-8H2,1H3
InChIKeyWVKFOTRZWCGTGL-UHFFFAOYSA-N
XLogP0.55
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 50.55
H-Bond Donors ≤ 51
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 3-(4-methylpiperazin-1-yl)propane-1-thiol?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propane-1-thiol (CID 13474085) is 3-(4-methylpiperazin-1-yl)propane-1-thiol.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propane-1-thiol?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propane-1-thiol is CN1CCN(CCCS)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propane-1-thiol?
The InChIKey is WVKFOTRZWCGTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-9-4-6-10(7-5-9)3-2-8-11/h11H,2-8H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)propane-1-thiol?
3-(4-methylpiperazin-1-yl)propane-1-thiol has a molecular weight of 174.31 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propane-1-thiol is sourced from PubChem (CID 13474085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).