2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide

C12H25N3OS — CID 63341499

IUPAC2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCCO)CC1
InChIInChI=1S/C12H25N3OS/c1-2-4-11(12(13)17)15-8-6-14(7-9-15)5-3-10-16/h11,16H,2-10H2,1H3,(H2,13,17)
InChIKeyVJTJODWDGFFFKS-UHFFFAOYSA-N
MW259.42 g/mol
LogP0.44
Rot. Bonds7

About 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide

2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide (PubChem CID 63341499) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide.

Molecular Properties

Compound Name2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide
PubChem CID63341499
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide
SMILESCCCC(C(N)=S)N1CCN(CCCO)CC1
InChIInChI=1S/C12H25N3OS/c1-2-4-11(12(13)17)15-8-6-14(7-9-15)5-3-10-16/h11,16H,2-10H2,1H3,(H2,13,17)
InChIKeyVJTJODWDGFFFKS-UHFFFAOYSA-N
XLogP0.44
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(5-hydroxypentyl)piperazin-1-yl]pentanethioamide
CID 63341676
2-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]pentanethioamide
CID 63341583
2-[4-(2-ethoxyethyl)piperazin-1-yl]pentanethioamide
CID 63341671
2-[4-(6-hydroxyhexyl)piperazin-1-yl]butanethioamide
CID 107703812
2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pentanethioamide
CID 106452837
2-[4-(2-methylsulfonylethyl)piperazin-1-yl]pentanethioamide
CID 55202758
2-[4-(3-methoxy-3-methylbutyl)piperazin-1-yl]pentanethioamide
CID 103033744
2-[4-(2-phenylethyl)piperazin-1-yl]pentanethioamide
CID 63341932
2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butanethioamide
CID 63341841
2-(4-benzylpiperazin-1-yl)pentanethioamide
CID 63341589
2-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]butanethioamide
CID 82888621
4-[4-(1-aminopentan-2-yl)piperazin-1-yl]butan-1-ol
CID 55202942

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide?
The IUPAC name of 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide (CID 63341499) is 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide.
What is the SMILES notation for 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide?
The canonical SMILES for 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide is CCCC(C(N)=S)N1CCN(CCCO)CC1.
What is the InChIKey of 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide?
The InChIKey is VJTJODWDGFFFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-2-4-11(12(13)17)15-8-6-14(7-9-15)5-3-10-16/h11,16H,2-10H2,1H3,(H2,13,17).
What are the key properties of 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide?
2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide has a molecular weight of 259.42 g/mol, XLogP of 0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-hydroxypropyl)piperazin-1-yl]pentanethioamide is sourced from PubChem (CID 63341499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).