methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate

C11H21N3O2S — CID 55201221

IUPACmethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C11H21N3O2S/c1-11(2,10(12)17)14-6-4-13(5-7-14)8-9(15)16-3/h4-8H2,1-3H3,(H2,12,17)
InChIKeyLZBTVTOIYXISAZ-UHFFFAOYSA-N
MW259.37 g/mol
LogP-0.16
Rot. Bonds4

About methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate

methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate (PubChem CID 55201221) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate
PubChem CID55201221
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Namemethyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(C(C)(C)C(N)=S)CC1
InChIInChI=1S/C11H21N3O2S/c1-11(2,10(12)17)14-6-4-13(5-7-14)8-9(15)16-3/h4-8H2,1-3H3,(H2,12,17)
InChIKeyLZBTVTOIYXISAZ-UHFFFAOYSA-N
XLogP-0.16
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate (CID 55201221) is methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate is COC(=O)CN1CCN(C(C)(C)C(N)=S)CC1.
What is the InChIKey of methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate?
The InChIKey is LZBTVTOIYXISAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-11(2,10(12)17)14-6-4-13(5-7-14)8-9(15)16-3/h4-8H2,1-3H3,(H2,12,17).
What are the key properties of methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate?
methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate has a molecular weight of 259.37 g/mol, XLogP of -0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]acetate is sourced from PubChem (CID 55201221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).