N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C16H27IN4OS — CID 111027333

IUPACN'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)N2CCSCC2)N(C)C)cc1.I
InChIInChI=1S/C16H26N4OS.HI/c1-19(2)15(13-4-6-14(21-3)7-5-13)12-18-16(17)20-8-10-22-11-9-20;/h4-7,15H,8-12H2,1-3H3,(H2,17,18);1H
InChIKeyXARKKQMLZFKCFM-UHFFFAOYSA-N
MW450.39 g/mol
LogP2.28
Rot. Bonds5

About N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 111027333) has the molecular formula C16H27IN4OS and a molecular weight of 450.39 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID111027333
Molecular FormulaC16H27IN4OS
Molecular Weight450.39 g/mol
Exact Mass450.10
IUPAC NameN'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1ccc(C(C/N=C(\N)N2CCSCC2)N(C)C)cc1.I
InChIInChI=1S/C16H26N4OS.HI/c1-19(2)15(13-4-6-14(21-3)7-5-13)12-18-16(17)20-8-10-22-11-9-20;/h4-7,15H,8-12H2,1-3H3,(H2,17,18);1H
InChIKeyXARKKQMLZFKCFM-UHFFFAOYSA-N
XLogP2.28
TPSA54.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 52.28
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiomorpholine-4-carboximidamide
CID 111027734
N'-[3-(4-methoxyphenyl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111818403
N'-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111037535
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]piperidine-1-carboximidamide
CID 111056561
N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111027743
N'-(2-methoxy-2-phenylethyl)thiomorpholine-4-carboximidamide
CID 111043624
N'-[2-(dimethylamino)-3-phenylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111029283
N'-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-4-methylpiperidine-1-carboximidamide
CID 110920341
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-N-ethyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205673
N'-[2-(dimethylamino)-4-methylpentyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111041798
N'-[2-(dimethylamino)-3-ethylpentyl]thiomorpholine-4-carboximidamide
CID 111042922

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 111027333) is N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is COc1ccc(C(C/N=C(\N)N2CCSCC2)N(C)C)cc1.I.
What is the InChIKey of N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is XARKKQMLZFKCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS.HI/c1-19(2)15(13-4-6-14(21-3)7-5-13)12-18-16(17)20-8-10-22-11-9-20;/h4-7,15H,8-12H2,1-3H3,(H2,17,18);1H.
What are the key properties of N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 450.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111027333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).