methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate

C12H23N3O2S — CID 109487837

IUPACmethyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CCSC(C)(C)C1
InChIInChI=1S/C12H23N3O2S/c1-12(2)9-15(7-8-18-12)11(13-3)14-6-5-10(16)17-4/h5-9H2,1-4H3,(H,13,14)
InChIKeyCWLHOFBMWYQTLM-UHFFFAOYSA-N
MW273.40 g/mol
LogP0.95
Rot. Bonds3

About methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate

methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate (PubChem CID 109487837) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
PubChem CID109487837
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Namemethyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
SMILESC/N=C(\NCCC(=O)OC)N1CCSC(C)(C)C1
InChIInChI=1S/C12H23N3O2S/c1-12(2)9-15(7-8-18-12)11(13-3)14-6-5-10(16)17-4/h5-9H2,1-4H3,(H,13,14)
InChIKeyCWLHOFBMWYQTLM-UHFFFAOYSA-N
XLogP0.95
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.95
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-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate 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

methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate
CID 109488945
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
N-(2-cyclopropylethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488453
N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489551
N',2,2-trimethyl-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 109488612
N',2,2-trimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487822
N',2,2-trimethyl-N-[4-[methyl(propan-2-yl)amino]butyl]thiomorpholine-4-carboximidamide
CID 109489401
N-[4-(4-ethylpiperazin-1-yl)butyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488574
N-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 109489085
N-[2-(diethylsulfamoyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488104

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate?
The IUPAC name of methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate (CID 109487837) is methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate is C/N=C(\NCCC(=O)OC)N1CCSC(C)(C)C1.
What is the InChIKey of methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate?
The InChIKey is CWLHOFBMWYQTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-12(2)9-15(7-8-18-12)11(13-3)14-6-5-10(16)17-4/h5-9H2,1-4H3,(H,13,14).
What are the key properties of methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate?
methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate has a molecular weight of 273.40 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate is sourced from PubChem (CID 109487837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).