2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide

C13H27N3O2S — CID 103409822

IUPAC2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide
SMILESCOCCOCCCN1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C13H27N3O2S/c1-12(13(14)19)16-7-5-15(6-8-16)4-3-9-18-11-10-17-2/h12H,3-11H2,1-2H3,(H2,14,19)
InChIKeyXWCYGMZLKMRNMT-UHFFFAOYSA-N
MW289.45 g/mol
LogP0.33
Rot. Bonds9

About 2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide

2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide (PubChem CID 103409822) has the molecular formula C13H27N3O2S and a molecular weight of 289.45 g/mol. Its IUPAC name is 2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide.

Molecular Properties

Compound Name2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide
PubChem CID103409822
Molecular FormulaC13H27N3O2S
Molecular Weight289.45 g/mol
Exact Mass289.18
IUPAC Name2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide
SMILESCOCCOCCCN1CCN(C(C)C(N)=S)CC1
InChIInChI=1S/C13H27N3O2S/c1-12(13(14)19)16-7-5-15(6-8-16)4-3-9-18-11-10-17-2/h12H,3-11H2,1-2H3,(H2,14,19)
InChIKeyXWCYGMZLKMRNMT-UHFFFAOYSA-N
XLogP0.33
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methoxybutyl)piperazin-1-yl]propanethioamide
CID 113436878
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propanethioamide
CID 63341482
2-(4-nonylpiperazin-1-yl)propanethioamide
CID 63341790
2-[4-(1-amino-1-sulfanylidenepropan-2-yl)piperazin-1-yl]-N-(1-methoxypropan-2-yl)acetamide
CID 63341913
2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]ethanamine
CID 103409181
2-[4-(2-methoxyethyl)piperazin-1-yl]propanoic acid
CID 62309673
2-[4-(2-butoxyethyl)piperazin-1-yl]propanoic acid
CID 62311492
1,4-bis(2-methoxyethoxy)butane;1,4-bis(2-methoxyethyl)piperazine;1,4-dimethylpiperazine;1-(4-methoxybutyl)-4-methylpiperazine;1-[2-(2-methoxyethoxy)ethyl]-4-methylpiperazine;1-[3-(2-methoxyethoxy)propyl]-4-methylpiperazine;1-(2-methoxyethyl)-4-methylpiperazine;bis(1-(6-methoxyhexyl)-4-methylpiperazine);1-methoxy-5-(4-methoxybutoxy)pentane;1-methoxy-4-[2-(2-methoxyethoxy)ethoxy]butane;1-methoxy-7-(2-methoxyethoxy)heptane;1-methoxy-6-(3-methoxypropoxy)hexane;1-[2-(3-methoxypropoxy)ethyl]-4-methylpiperazine;1-(3-methoxypropyl)-4-methylpiperazine;1-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]piperazine
CID 158374038
N'-hydroxy-2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]-2-methylpropanimidamide
CID 103409998
4-chloro-1-[3-(2-methoxyethoxy)propyl]piperidine
CID 103412995
1,4-bis(2-methoxyethyl)piperazine;1,4-dimethylpiperazine;1-(4-methoxybutyl)-4-methylpiperazine;1-[2-(2-methoxyethoxy)ethyl]-4-methylpiperazine;1-[3-(2-methoxyethoxy)propyl]-4-methylpiperazine;1-(2-methoxyethyl)-4-methylpiperazine;bis(1-(6-methoxyhexyl)-4-methylpiperazine);1-[2-(3-methoxypropoxy)ethyl]-4-methylpiperazine;1-(3-methoxypropyl)-4-methylpiperazine;1-methyl-4-[2-(4-methylpiperazin-1-yl)ethyl]piperazine;1-methyl-4-[3-(4-methylpiperazin-1-yl)propyl]piperazine
CID 158627962
2-[4-[3-(2-methoxyethoxy)propyl]-1,4-diazepan-1-yl]acetic acid
CID 103410865

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide?
The IUPAC name of 2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide (CID 103409822) is 2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide.
What is the SMILES notation for 2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide?
The canonical SMILES for 2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide is COCCOCCCN1CCN(C(C)C(N)=S)CC1.
What is the InChIKey of 2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide?
The InChIKey is XWCYGMZLKMRNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S/c1-12(13(14)19)16-7-5-15(6-8-16)4-3-9-18-11-10-17-2/h12H,3-11H2,1-2H3,(H2,14,19).
What are the key properties of 2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide?
2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide has a molecular weight of 289.45 g/mol, XLogP of 0.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]propanethioamide is sourced from PubChem (CID 103409822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).