4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide

C12H23N3OS — CID 859009

IUPAC4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)NC[C@H]2CCCO2)CC1
InChIInChI=1S/C12H23N3OS/c1-2-14-5-7-15(8-6-14)12(17)13-10-11-4-3-9-16-11/h11H,2-10H2,1H3,(H,13,17)/t11-/m1/s1
InChIKeyXUFVABKNKYMXFP-LLVKDONJSA-N
MW257.40 g/mol
LogP0.68
Rot. Bonds3

About 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide

4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (PubChem CID 859009) has the molecular formula C12H23N3OS and a molecular weight of 257.40 g/mol. Its IUPAC name is 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
PubChem CID859009
Molecular FormulaC12H23N3OS
Molecular Weight257.40 g/mol
Exact Mass257.16
IUPAC Name4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)NC[C@H]2CCCO2)CC1
InChIInChI=1S/C12H23N3OS/c1-2-14-5-7-15(8-6-14)12(17)13-10-11-4-3-9-16-11/h11H,2-10H2,1H3,(H,13,17)/t11-/m1/s1
InChIKeyXUFVABKNKYMXFP-LLVKDONJSA-N
XLogP0.68
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide (CID 859009) is 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is CCN1CCN(C(=S)NC[C@H]2CCCO2)CC1.
What is the InChIKey of 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
The InChIKey is XUFVABKNKYMXFP-LLVKDONJSA-N. The full InChI is InChI=1S/C12H23N3OS/c1-2-14-5-7-15(8-6-14)12(17)13-10-11-4-3-9-16-11/h11H,2-10H2,1H3,(H,13,17)/t11-/m1/s1.
What are the key properties of 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide?
4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide has a molecular weight of 257.40 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[[(2R)-oxolan-2-yl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 859009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).