methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate

C14H27N3O2S — CID 109488945

IUPACmethyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)N1CCSC(C)(C)C1
InChIInChI=1S/C14H27N3O2S/c1-14(2)11-17(9-10-20-14)13(15-3)16-8-6-5-7-12(18)19-4/h5-11H2,1-4H3,(H,15,16)
InChIKeyQCHCQRIHEBQZIH-UHFFFAOYSA-N
MW301.46 g/mol
LogP1.73
Rot. Bonds5

About methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate

methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate (PubChem CID 109488945) has the molecular formula C14H27N3O2S and a molecular weight of 301.46 g/mol. Its IUPAC name is methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate
PubChem CID109488945
Molecular FormulaC14H27N3O2S
Molecular Weight301.46 g/mol
Exact Mass301.18
IUPAC Namemethyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate
SMILESC/N=C(\NCCCCC(=O)OC)N1CCSC(C)(C)C1
InChIInChI=1S/C14H27N3O2S/c1-14(2)11-17(9-10-20-14)13(15-3)16-8-6-5-7-12(18)19-4/h5-11H2,1-4H3,(H,15,16)
InChIKeyQCHCQRIHEBQZIH-UHFFFAOYSA-N
XLogP1.73
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate with MolForge

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Related Compounds

methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 109487837
N',2,2-trimethyl-N-pentylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487450
N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489551
N-(3-fluoropropyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489790
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',2,2-trimethyl-N-[4-(4-methylpiperidin-1-yl)butyl]thiomorpholine-4-carboximidamide
CID 109489557
N',2,2-trimethyl-N-(4-morpholin-4-ylbutyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487393
N',2,2-trimethyl-N-(3-propan-2-yloxypropyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487822
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N-(2-cyclopropylethyl)-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488453
N',2,2-trimethyl-N-prop-2-enylthiomorpholine-4-carboximidamide
CID 109488612

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate?
The IUPAC name of methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate (CID 109488945) is methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate is C/N=C(\NCCCCC(=O)OC)N1CCSC(C)(C)C1.
What is the InChIKey of methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate?
The InChIKey is QCHCQRIHEBQZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S/c1-14(2)11-17(9-10-20-14)13(15-3)16-8-6-5-7-12(18)19-4/h5-11H2,1-4H3,(H,15,16).
What are the key properties of methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate?
methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate has a molecular weight of 301.46 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]pentanoate is sourced from PubChem (CID 109488945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).