tert-butyl 4-ethanethioylpiperazine-1-carboxylate

C11H20N2O2S — CID 175151443

IUPACtert-butyl 4-ethanethioylpiperazine-1-carboxylate
SMILESCC(=S)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H20N2O2S/c1-9(16)12-5-7-13(8-6-12)10(14)15-11(2,3)4/h5-8H2,1-4H3
InChIKeySLLKKUOTDXFKRC-UHFFFAOYSA-N
MW244.36 g/mol
LogP1.89
Rot. Bonds

About tert-butyl 4-ethanethioylpiperazine-1-carboxylate

tert-butyl 4-ethanethioylpiperazine-1-carboxylate (PubChem CID 175151443) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is tert-butyl 4-ethanethioylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethanethioylpiperazine-1-carboxylate
PubChem CID175151443
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Nametert-butyl 4-ethanethioylpiperazine-1-carboxylate
SMILESCC(=S)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C11H20N2O2S/c1-9(16)12-5-7-13(8-6-12)10(14)15-11(2,3)4/h5-8H2,1-4H3
InChIKeySLLKKUOTDXFKRC-UHFFFAOYSA-N
XLogP1.89
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 4-ethanethioylpiperazine-1-carboxylate 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

tert-butyl 4-(4-acetylpiperazine-1-carbonyl)piperazine-1-carboxylate
CID 20716162
tert-butyl 4-methylpiperazine-1-carboxylate;methanethioamide
CID 143759275
tert-butyl 4-phosphanylpiperazine-1-carboxylate;ethane
CID 90729133
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl pyrrolidine-1-carboxylate;ethane;methanol
CID 142181784
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
tert-butyl 5-methyl-1,5-diazocane-1-carboxylate
CID 170409764
tert-butyl 4-tert-butylpiperazine-1-carboxylate;methane
CID 161367043
tert-butyl 4-[(Z)-1-aminoprop-1-en-2-yl]piperazine-1-carboxylate;ethane
CID 123541126
tert-butyl 4-(1-fluoroethyl)piperazine-1-carboxylate
CID 53421985
tert-butyl 4-prop-2-ynylsulfanylcarbothioylpiperazine-1-carboxylate
CID 71652823
azane;tert-butyl piperidine-1-carboxylate
CID 134583959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethanethioylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethanethioylpiperazine-1-carboxylate (CID 175151443) is tert-butyl 4-ethanethioylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethanethioylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethanethioylpiperazine-1-carboxylate is CC(=S)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-ethanethioylpiperazine-1-carboxylate?
The InChIKey is SLLKKUOTDXFKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-9(16)12-5-7-13(8-6-12)10(14)15-11(2,3)4/h5-8H2,1-4H3.
What are the key properties of tert-butyl 4-ethanethioylpiperazine-1-carboxylate?
tert-butyl 4-ethanethioylpiperazine-1-carboxylate has a molecular weight of 244.36 g/mol, XLogP of 1.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethanethioylpiperazine-1-carboxylate is sourced from PubChem (CID 175151443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).