methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate

C13H25N3O2S — CID 109484742

IUPACmethyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate
SMILESCCC1CN(/C(=N/C)NCC(C)C(=O)OC)CCS1
InChIInChI=1S/C13H25N3O2S/c1-5-11-9-16(6-7-19-11)13(14-3)15-8-10(2)12(17)18-4/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeyBESMBWLWPSKNSH-UHFFFAOYSA-N
MW287.43 g/mol
LogP1.20
Rot. Bonds4

About methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate

methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate (PubChem CID 109484742) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate
PubChem CID109484742
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Namemethyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate
SMILESCCC1CN(/C(=N/C)NCC(C)C(=O)OC)CCS1
InChIInChI=1S/C13H25N3O2S/c1-5-11-9-16(6-7-19-11)13(14-3)15-8-10(2)12(17)18-4/h10-11H,5-9H2,1-4H3,(H,14,15)
InChIKeyBESMBWLWPSKNSH-UHFFFAOYSA-N
XLogP1.20
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 51.20
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'}

Analyze methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate 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

N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 109484756
N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109484755
2-ethyl-N'-methyl-N-[2-(4-methylpiperazin-1-yl)propyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486497
2-ethyl-N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486911
2-ethyl-N'-methyl-N-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484695
2-ethyl-N-(3-methoxypropyl)-N'-methylthiomorpholine-4-carboximidamide
CID 109486222
methyl 2-methyl-3-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]propanoate;hydroiodide
CID 111144955
N-butan-2-yl-3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 109484859
2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-propylacetamide
CID 109485155
tert-butyl N-[2-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 109486935
ethyl 7-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]heptanoate
CID 109486926
2-ethyl-N-[3-(2-methoxyethoxy)propyl]-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485939

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate (CID 109484742) is methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate is CCC1CN(/C(=N/C)NCC(C)C(=O)OC)CCS1.
What is the InChIKey of methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate?
The InChIKey is BESMBWLWPSKNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c1-5-11-9-16(6-7-19-11)13(14-3)15-8-10(2)12(17)18-4/h10-11H,5-9H2,1-4H3,(H,14,15).
What are the key properties of methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate?
methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate has a molecular weight of 287.43 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[C-(2-ethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-2-methylpropanoate is sourced from PubChem (CID 109484742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).