N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide

C18H28IN3OS — CID 110027128

IUPACN'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\C(CC1CCOCC1)c1ccccc1)N1CCSCC1
InChIInChI=1S/C18H27N3OS.HI/c19-18(21-8-12-23-13-9-21)20-17(16-4-2-1-3-5-16)14-15-6-10-22-11-7-15;/h1-5,15,17H,6-14H2,(H2,19,20);1H
InChIKeyFSBIJQADOHZASL-UHFFFAOYSA-N
MW461.41 g/mol
LogP3.53
Rot. Bonds4

About N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 110027128) has the molecular formula C18H28IN3OS and a molecular weight of 461.41 g/mol. Its IUPAC name is N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID110027128
Molecular FormulaC18H28IN3OS
Molecular Weight461.41 g/mol
Exact Mass461.10
IUPAC NameN'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESI.N/C(=N\C(CC1CCOCC1)c1ccccc1)N1CCSCC1
InChIInChI=1S/C18H27N3OS.HI/c19-18(21-8-12-23-13-9-21)20-17(16-4-2-1-3-5-16)14-15-6-10-22-11-7-15;/h1-5,15,17H,6-14H2,(H2,19,20);1H
InChIKeyFSBIJQADOHZASL-UHFFFAOYSA-N
XLogP3.53
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.53
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'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 110027128) is N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide is I.N/C(=N\C(CC1CCOCC1)c1ccccc1)N1CCSCC1.
What is the InChIKey of N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is FSBIJQADOHZASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3OS.HI/c19-18(21-8-12-23-13-9-21)20-17(16-4-2-1-3-5-16)14-15-6-10-22-11-7-15;/h1-5,15,17H,6-14H2,(H2,19,20);1H.
What are the key properties of N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 461.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(oxan-4-yl)-1-phenylethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 110027128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).