1-(4-methylpiperazin-1-yl)propane-2-thiol

C8H18N2S — CID 13049112

IUPAC1-(4-methylpiperazin-1-yl)propane-2-thiol
SMILESCC(S)CN1CCN(C)CC1
InChIInChI=1S/C8H18N2S/c1-8(11)7-10-5-3-9(2)4-6-10/h8,11H,3-7H2,1-2H3
InChIKeyNICHLBUXOSZKHP-UHFFFAOYSA-N
MW174.31 g/mol
LogP0.55
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)propane-2-thiol

1-(4-methylpiperazin-1-yl)propane-2-thiol (PubChem CID 13049112) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)propane-2-thiol.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)propane-2-thiol
PubChem CID13049112
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name1-(4-methylpiperazin-1-yl)propane-2-thiol
SMILESCC(S)CN1CCN(C)CC1
InChIInChI=1S/C8H18N2S/c1-8(11)7-10-5-3-9(2)4-6-10/h8,11H,3-7H2,1-2H3
InChIKeyNICHLBUXOSZKHP-UHFFFAOYSA-N
XLogP0.55
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 1-(4-methylpiperazin-1-yl)propane-2-thiol?
The IUPAC name of 1-(4-methylpiperazin-1-yl)propane-2-thiol (CID 13049112) is 1-(4-methylpiperazin-1-yl)propane-2-thiol.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)propane-2-thiol?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)propane-2-thiol is CC(S)CN1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)propane-2-thiol?
The InChIKey is NICHLBUXOSZKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-8(11)7-10-5-3-9(2)4-6-10/h8,11H,3-7H2,1-2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)propane-2-thiol?
1-(4-methylpiperazin-1-yl)propane-2-thiol has a molecular weight of 174.31 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)propane-2-thiol is sourced from PubChem (CID 13049112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).