tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate

C11H21N3O2S — CID 111801462

IUPACtert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate
SMILESCC(C)(C)OC(=O)C/N=C(\N)N1CCSCC1
InChIInChI=1S/C11H21N3O2S/c1-11(2,3)16-9(15)8-13-10(12)14-4-6-17-7-5-14/h4-8H2,1-3H3,(H2,12,13)
InChIKeyFFDBNDZXRHWZRY-UHFFFAOYSA-N
MW259.37 g/mol
LogP0.69
Rot. Bonds2

About tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate

tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate (PubChem CID 111801462) has the molecular formula C11H21N3O2S and a molecular weight of 259.37 g/mol. Its IUPAC name is tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate
PubChem CID111801462
Molecular FormulaC11H21N3O2S
Molecular Weight259.37 g/mol
Exact Mass259.14
IUPAC Nametert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate
SMILESCC(C)(C)OC(=O)C/N=C(\N)N1CCSCC1
InChIInChI=1S/C11H21N3O2S/c1-11(2,3)16-9(15)8-13-10(12)14-4-6-17-7-5-14/h4-8H2,1-3H3,(H2,12,13)
InChIKeyFFDBNDZXRHWZRY-UHFFFAOYSA-N
XLogP0.69
TPSA67.92 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 ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate (CID 111801462) is tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate is CC(C)(C)OC(=O)C/N=C(\N)N1CCSCC1.
What is the InChIKey of tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate?
The InChIKey is FFDBNDZXRHWZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2S/c1-11(2,3)16-9(15)8-13-10(12)14-4-6-17-7-5-14/h4-8H2,1-3H3,(H2,12,13).
What are the key properties of tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate?
tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate has a molecular weight of 259.37 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate is sourced from PubChem (CID 111801462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).