tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate

C11H21N3O2S — CID 18186561

IUPACtert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C11H21N3O2S/c1-11(2,3)16-10(15)14-6-4-13(5-7-14)8-9(12)17/h4-8H2,1-3H3,(H2,12,17)
InChIKeyPZMRLAGHAAUVBF-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.83
Rot. Bonds2

About tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate

tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate (PubChem CID 18186561) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate
PubChem CID18186561
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Nametert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(N)=S)CC1
InChIInChI=1S/C11H21N3O2S/c1-11(2,3)16-10(15)14-6-4-13(5-7-14)8-9(12)17/h4-8H2,1-3H3,(H2,12,17)
InChIKeyPZMRLAGHAAUVBF-UHFFFAOYSA-N
XLogP0.83
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate (CID 18186561) is tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(N)=S)CC1.
What is the InChIKey of tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate?
The InChIKey is PZMRLAGHAAUVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-11(2,3)16-10(15)14-6-4-13(5-7-14)8-9(12)17/h4-8H2,1-3H3,(H2,12,17).
What are the key properties of tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate?
tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-amino-2-sulfanylideneethyl)piperazine-1-carboxylate is sourced from PubChem (CID 18186561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).