2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C14H30IN3OS — CID 109485595

IUPAC2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCOCC(C)C)CCS1.I
InChIInChI=1S/C14H29N3OS.HI/c1-5-13-10-17(7-9-19-13)14(15-4)16-6-8-18-11-12(2)3;/h12-13H,5-11H2,1-4H3,(H,15,16);1H
InChIKeyAFRDYJXQTZGYFG-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.68
Rot. Bonds6

About 2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109485595) has the molecular formula C14H30IN3OS and a molecular weight of 415.39 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109485595
Molecular FormulaC14H30IN3OS
Molecular Weight415.39 g/mol
Exact Mass415.12
IUPAC Name2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCOCC(C)C)CCS1.I
InChIInChI=1S/C14H29N3OS.HI/c1-5-13-10-17(7-9-19-13)14(15-4)16-6-8-18-11-12(2)3;/h12-13H,5-11H2,1-4H3,(H,15,16);1H
InChIKeyAFRDYJXQTZGYFG-UHFFFAOYSA-N
XLogP2.68
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109485595) is 2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCCOCC(C)C)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is AFRDYJXQTZGYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3OS.HI/c1-5-13-10-17(7-9-19-13)14(15-4)16-6-8-18-11-12(2)3;/h12-13H,5-11H2,1-4H3,(H,15,16);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 415.39 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[2-(2-methylpropoxy)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109485595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).