ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate

C11H21N3O5S2 — CID 88701678

IUPACethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate
SMILESCCOC(=O)CN(CCOC)SN(C)C(=O)ONC(C)=S
InChIInChI=1S/C11H21N3O5S2/c1-5-18-10(15)8-14(6-7-17-4)21-13(3)11(16)19-12-9(2)20/h5-8H2,1-4H3,(H,12,20)
InChIKeyFTROJEJHULGTLE-UHFFFAOYSA-N
MW339.44 g/mol
LogP0.98
Rot. Bonds8

About ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate

ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate (PubChem CID 88701678) has the molecular formula C11H21N3O5S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate
PubChem CID88701678
Molecular FormulaC11H21N3O5S2
Molecular Weight339.44 g/mol
Exact Mass339.09
IUPAC Nameethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate
SMILESCCOC(=O)CN(CCOC)SN(C)C(=O)ONC(C)=S
InChIInChI=1S/C11H21N3O5S2/c1-5-18-10(15)8-14(6-7-17-4)21-13(3)11(16)19-12-9(2)20/h5-8H2,1-4H3,(H,12,20)
InChIKeyFTROJEJHULGTLE-UHFFFAOYSA-N
XLogP0.98
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate with MolForge

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Related Compounds

methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate
CID 88701955
ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate
CID 88701954
ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 54263353
ethane;ethyl 2-[ethyl(2-methoxyethyl)amino]acetate
CID 156838372
ethyl 2-[2-methoxyethyl(prop-2-enoyl)amino]acetate
CID 60948673
[(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
CID 88738653
ethyl 2-[(2,2-difluoroacetyl)-(2-methoxyethyl)amino]acetate
CID 103515014
(2-ethoxy-2-oxoethyl)-methylcarbamodithioic acid
CID 10051757
ethyl N-methoxy-N-(2-methoxyethyl)carbamate
CID 45122902
CID 172843337
CID 172843337
ethyl 2-[2-aminobutanoyl(2-methoxyethyl)amino]acetate
CID 54871563
ethyl 2-[(2-bromo-2-methylpropanoyl)-(2-methoxyethyl)amino]acetate
CID 114328195

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate?
The IUPAC name of ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate (CID 88701678) is ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate is CCOC(=O)CN(CCOC)SN(C)C(=O)ONC(C)=S.
What is the InChIKey of ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate?
The InChIKey is FTROJEJHULGTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5S2/c1-5-18-10(15)8-14(6-7-17-4)21-13(3)11(16)19-12-9(2)20/h5-8H2,1-4H3,(H,12,20).
What are the key properties of ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate?
ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate has a molecular weight of 339.44 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate is sourced from PubChem (CID 88701678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).