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

C9H20N2S — CID 123178383

IUPAC1-(4-methylpiperazin-1-yl)butane-2-thiol
SMILESCCC(S)CN1CCN(C)CC1
InChIInChI=1S/C9H20N2S/c1-3-9(12)8-11-6-4-10(2)5-7-11/h9,12H,3-8H2,1-2H3
InChIKeyOFTFMHUUESCZDG-UHFFFAOYSA-N
MW188.34 g/mol
LogP0.94
Rot. Bonds3

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

1-(4-methylpiperazin-1-yl)butane-2-thiol (PubChem CID 123178383) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)butane-2-thiol.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)butane-2-thiol
PubChem CID123178383
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name1-(4-methylpiperazin-1-yl)butane-2-thiol
SMILESCCC(S)CN1CCN(C)CC1
InChIInChI=1S/C9H20N2S/c1-3-9(12)8-11-6-4-10(2)5-7-11/h9,12H,3-8H2,1-2H3
InChIKeyOFTFMHUUESCZDG-UHFFFAOYSA-N
XLogP0.94
TPSA6.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 50.94
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)butane-2-thiol?
The IUPAC name of 1-(4-methylpiperazin-1-yl)butane-2-thiol (CID 123178383) is 1-(4-methylpiperazin-1-yl)butane-2-thiol.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)butane-2-thiol?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)butane-2-thiol is CCC(S)CN1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)butane-2-thiol?
The InChIKey is OFTFMHUUESCZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-3-9(12)8-11-6-4-10(2)5-7-11/h9,12H,3-8H2,1-2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)butane-2-thiol?
1-(4-methylpiperazin-1-yl)butane-2-thiol has a molecular weight of 188.34 g/mol, XLogP of 0.94, 3 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)butane-2-thiol is sourced from PubChem (CID 123178383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).