2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide

C11H19N3O2S — CID 63336105

IUPAC2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C11H19N3O2S/c12-10(17)8-13-3-5-14(6-4-13)11(15)9-2-1-7-16-9/h9H,1-8H2,(H2,12,17)
InChIKeyBMPAFXKIUFLUCG-UHFFFAOYSA-N
MW257.36 g/mol
LogP-0.40
Rot. Bonds3

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

2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide (PubChem CID 63336105) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide
PubChem CID63336105
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide
SMILESNC(=S)CN1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C11H19N3O2S/c12-10(17)8-13-3-5-14(6-4-13)11(15)9-2-1-7-16-9/h9H,1-8H2,(H2,12,17)
InChIKeyBMPAFXKIUFLUCG-UHFFFAOYSA-N
XLogP-0.40
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(oxolane-2-carbonyl)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-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetonitrile
CID 27280952
2-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetyl]amino]benzamide
CID 22197271
[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 113073657
(4-methanidylpiperazin-1-yl)-(oxolan-2-yl)methanone
CID 59620099
2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethanethioamide
CID 55201182
N-cyclooctyl-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 78787879
cyclooctyl-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methanone
CID 97216636
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 63308795
[4-(3-amino-2-methylpropyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 43251966
[4-(3-aminopropyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
CID 43251431
2-[4-(oxolane-2-carbonyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 78787885
ethane;1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 143678083

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide?
The IUPAC name of 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide (CID 63336105) is 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide.
What is the SMILES notation for 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide?
The canonical SMILES for 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide is NC(=S)CN1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide?
The InChIKey is BMPAFXKIUFLUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c12-10(17)8-13-3-5-14(6-4-13)11(15)9-2-1-7-16-9/h9H,1-8H2,(H2,12,17).
What are the key properties of 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide?
2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide has a molecular weight of 257.36 g/mol, XLogP of -0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanethioamide is sourced from PubChem (CID 63336105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).