methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide

C13H26IN3O2S — CID 109488240

IUPACmethyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCSC(C)(C)C1.I
InChIInChI=1S/C13H25N3O2S.HI/c1-5-14-12(15-7-6-11(17)18-4)16-8-9-19-13(2,3)10-16;/h5-10H2,1-4H3,(H,14,15);1H
InChIKeyWIXDIKUCYSPHCK-UHFFFAOYSA-N
MW415.34 g/mol
LogP1.96
Rot. Bonds4

About methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide

methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide (PubChem CID 109488240) has the molecular formula C13H26IN3O2S and a molecular weight of 415.34 g/mol. Its IUPAC name is methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
PubChem CID109488240
Molecular FormulaC13H26IN3O2S
Molecular Weight415.34 g/mol
Exact Mass415.08
IUPAC Namemethyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
SMILESCCN/C(=N\CCC(=O)OC)N1CCSC(C)(C)C1.I
InChIInChI=1S/C13H25N3O2S.HI/c1-5-14-12(15-7-6-11(17)18-4)16-8-9-19-13(2,3)10-16;/h5-10H2,1-4H3,(H,14,15);1H
InChIKeyWIXDIKUCYSPHCK-UHFFFAOYSA-N
XLogP1.96
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.34
LogP ≤ 51.96
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109489680
ethyl 4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanoate
CID 109487441
methyl 3-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111739881
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 109489681
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
methyl 3-[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111733546
N-ethyl-2,2-dimethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489868
N-cyclopentyl-3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanamide
CID 109489825
N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 109487892
methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 109487837
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489562

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide (CID 109488240) is methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide is CCN/C(=N\CCC(=O)OC)N1CCSC(C)(C)C1.I.
What is the InChIKey of methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide?
The InChIKey is WIXDIKUCYSPHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S.HI/c1-5-14-12(15-7-6-11(17)18-4)16-8-9-19-13(2,3)10-16;/h5-10H2,1-4H3,(H,14,15);1H.
What are the key properties of methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide?
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide has a molecular weight of 415.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide is sourced from PubChem (CID 109488240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).