2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide

C14H27N3OS — CID 82984936

IUPAC2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide
SMILESCCCC(CCC)C(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C14H27N3OS/c1-3-5-12(6-4-2)14(18)17-9-7-16(8-10-17)11-13(15)19/h12H,3-11H2,1-2H3,(H2,15,19)
InChIKeyOMGODGUFJZKOJN-UHFFFAOYSA-N
MW285.46 g/mol
LogP1.63
Rot. Bonds7

About 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide

2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide (PubChem CID 82984936) has the molecular formula C14H27N3OS and a molecular weight of 285.46 g/mol. Its IUPAC name is 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide
PubChem CID82984936
Molecular FormulaC14H27N3OS
Molecular Weight285.46 g/mol
Exact Mass285.19
IUPAC Name2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide
SMILESCCCC(CCC)C(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C14H27N3OS/c1-3-5-12(6-4-2)14(18)17-9-7-16(8-10-17)11-13(15)19/h12H,3-11H2,1-2H3,(H2,15,19)
InChIKeyOMGODGUFJZKOJN-UHFFFAOYSA-N
XLogP1.63
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide 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-(2-methylpropanoyl)piperazin-1-yl]ethanethioamide
CID 63336234
2-(4-acetylpiperazin-1-yl)ethanethioamide
CID 24705741
1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one
CID 82987942
1-[4-(3-amino-2-methylpropyl)piperazin-1-yl]-2-propylpentan-1-one
CID 82984066
4-(2-amino-2-sulfanylideneethyl)-N,N-diethylpiperazine-1-carboxamide
CID 79161963
2-[4-[2-(aminomethyl)pentanoyl]-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 65227502
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279
2-(aminomethyl)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentan-1-one
CID 62968051
2-[4-(2-methylpentanoyl)piperazin-1-yl]acetic acid
CID 43521431
2-[4-(2-amino-2-sulfanylideneethyl)piperazin-1-yl]-N-propylacetamide
CID 63336689
1-(azetidin-1-yl)-2-ethylpentan-1-one
CID 146417085
1-(4-propan-2-ylpiperazin-1-yl)-2-propylhexan-1-one
CID 166996653

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide (CID 82984936) is 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide is CCCC(CCC)C(=O)N1CCN(CC(N)=S)CC1.
What is the InChIKey of 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide?
The InChIKey is OMGODGUFJZKOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3OS/c1-3-5-12(6-4-2)14(18)17-9-7-16(8-10-17)11-13(15)19/h12H,3-11H2,1-2H3,(H2,15,19).
What are the key properties of 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide?
2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide has a molecular weight of 285.46 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-propylpentanoyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 82984936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).