2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide

C12H25N3OS — CID 113436878

IUPAC2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide
SMILESCOCCCCN1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C12H25N3OS/c1-11(12(13)17)15-8-6-14(7-9-15)5-3-4-10-16-2/h11H,3-10H2,1-2H3,(H2,13,17)
InChIKeyLICBSMJSKPMAMU-UHFFFAOYSA-N
MW259.42 g/mol
LogP0.71
Rot. Bonds7

About 2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide

2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide (PubChem CID 113436878) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide
PubChem CID113436878
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide
SMILESCOCCCCN1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C12H25N3OS/c1-11(12(13)17)15-8-6-14(7-9-15)5-3-4-10-16-2/h11H,3-10H2,1-2H3,(H2,13,17)
InChIKeyLICBSMJSKPMAMU-UHFFFAOYSA-N
XLogP0.71
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide
CID 103409822
2-(4-nonylpiperazin-1-yl)propanethioamide
CID 63341790
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propanethioamide
CID 63341482
2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 63341913
2-[4-(2-methoxyethyl)piperazin-1-yl]propanoic acid
CID 62309673
methyl 3-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-2,2-dimethylpropanoate
CID 79624818
1-[4-(6-methoxyhexyl)piperazin-1-yl]-2-methylpropan-1-one
CID 165146296
2-[4-(2-phenylethyl)piperazin-1-yl]propanethioamide
CID 63342094
1-(2-bromoethyl)-4-(4-methoxybutyl)piperazine
CID 104649772
1-(2-chloroethyl)-4-(4-methoxybutyl)piperazine
CID 104649698
2-[4-(4-methoxybutyl)piperazin-1-yl]butanenitrile
CID 104647613
2-pyrrolidin-1-ylpropanethioamide
CID 20508430

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide (CID 113436878) is 2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide is COCCCCN1CCN(C(C)C(N)=S)CC1.
What is the InChIKey of 2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide?
The InChIKey is LICBSMJSKPMAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-11(12(13)17)15-8-6-14(7-9-15)5-3-4-10-16-2/h11H,3-10H2,1-2H3,(H2,13,17).
What are the key properties of 2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide?
2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide has a molecular weight of 259.42 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxybutyl)piperazin-1-yl]propanethioamide is sourced from PubChem (CID 113436878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).