N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide

C16H33IN4S — CID 111042220

IUPACN'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC(CC)C(C/N=C(\N)N1CCSCC1)N1CCCC1.I
InChIInChI=1S/C16H32N4S.HI/c1-3-14(4-2)15(19-7-5-6-8-19)13-18-16(17)20-9-11-21-12-10-20;/h14-15H,3-13H2,1-2H3,(H2,17,18);1H
InChIKeyAOFFIQPGVSXLNY-UHFFFAOYSA-N
MW440.44 g/mol
LogP2.87
Rot. Bonds6

About N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide

N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111042220) has the molecular formula C16H33IN4S and a molecular weight of 440.44 g/mol. Its IUPAC name is N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111042220
Molecular FormulaC16H33IN4S
Molecular Weight440.44 g/mol
Exact Mass440.15
IUPAC NameN'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC(CC)C(C/N=C(\N)N1CCSCC1)N1CCCC1.I
InChIInChI=1S/C16H32N4S.HI/c1-3-14(4-2)15(19-7-5-6-8-19)13-18-16(17)20-9-11-21-12-10-20;/h14-15H,3-13H2,1-2H3,(H2,17,18);1H
InChIKeyAOFFIQPGVSXLNY-UHFFFAOYSA-N
XLogP2.87
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide (CID 111042220) is N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide is CCC(CC)C(C/N=C(\N)N1CCSCC1)N1CCCC1.I.
What is the InChIKey of N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is AOFFIQPGVSXLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4S.HI/c1-3-14(4-2)15(19-7-5-6-8-19)13-18-16(17)20-9-11-21-12-10-20;/h14-15H,3-13H2,1-2H3,(H2,17,18);1H.
What are the key properties of N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide?
N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 440.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-ethyl-2-pyrrolidin-1-ylpentyl)thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111042220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).