2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide

C12H25N3O2S — CID 63341841

IUPAC2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCOCCO)CC1
InChIInChI=1S/C12H25N3O2S/c1-2-11(12(13)18)15-5-3-14(4-6-15)7-9-17-10-8-16/h11,16H,2-10H2,1H3,(H2,13,18)
InChIKeyUEZAYNLWECWQKN-UHFFFAOYSA-N
MW275.42 g/mol
LogP-0.32
Rot. Bonds8

About 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide

2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide (PubChem CID 63341841) has the molecular formula C12H25N3O2S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide
PubChem CID63341841
Molecular FormulaC12H25N3O2S
Molecular Weight275.42 g/mol
Exact Mass275.17
IUPAC Name2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(CCOCCO)CC1
InChIInChI=1S/C12H25N3O2S/c1-2-11(12(13)18)15-5-3-14(4-6-15)7-9-17-10-8-16/h11,16H,2-10H2,1H3,(H2,13,18)
InChIKeyUEZAYNLWECWQKN-UHFFFAOYSA-N
XLogP-0.32
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
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-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]propanethioamide
CID 63341482
2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide
CID 107703812
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
2-[4-(2-ethoxyethyl)piperazin-1-yl]pentanethioamide
CID 63341671
2-[4-(2,3-dihydroxypropyl)piperazin-1-yl]butanethioamide
CID 82850791
2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide
CID 106452837
2-[4-(3-hydroxy-3-methylbutyl)piperazin-1-yl]butanethioamide
CID 79356102
2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide
CID 63341499
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]acetamide
CID 63341842
2-[4-(5-hydroxypentyl)piperazin-1-yl]pentanethioamide
CID 63341676
2-[4-(1-amino-1-sulfanylidenebutan-2-yl)piperazin-1-yl]butanamide
CID 63341754
2-[4-(2-tert-butylsulfonylethyl)piperazin-1-yl]butanethioamide
CID 106724864

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide (CID 63341841) is 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(CCOCCO)CC1.
What is the InChIKey of 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide?
The InChIKey is UEZAYNLWECWQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S/c1-2-11(12(13)18)15-5-3-14(4-6-15)7-9-17-10-8-16/h11,16H,2-10H2,1H3,(H2,13,18).
What are the key properties of 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide?
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide has a molecular weight of 275.42 g/mol, XLogP of -0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide is sourced from PubChem (CID 63341841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).