N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide

C16H26IN3O2S — CID 111101726

IUPACN'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
SMILESCOc1ccccc1SCC(C)C/N=C(\N)N1CCOCC1.I
InChIInChI=1S/C16H25N3O2S.HI/c1-13(11-18-16(17)19-7-9-21-10-8-19)12-22-15-6-4-3-5-14(15)20-2;/h3-6,13H,7-12H2,1-2H3,(H2,17,18);1H
InChIKeyIDLZOWSMKCEUOR-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.69
Rot. Bonds6

About N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide

N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide (PubChem CID 111101726) has the molecular formula C16H26IN3O2S and a molecular weight of 451.37 g/mol. Its IUPAC name is N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
PubChem CID111101726
Molecular FormulaC16H26IN3O2S
Molecular Weight451.37 g/mol
Exact Mass451.08
IUPAC NameN'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
SMILESCOc1ccccc1SCC(C)C/N=C(\N)N1CCOCC1.I
InChIInChI=1S/C16H25N3O2S.HI/c1-13(11-18-16(17)19-7-9-21-10-8-19)12-22-15-6-4-3-5-14(15)20-2;/h3-6,13H,7-12H2,1-2H3,(H2,17,18);1H
InChIKeyIDLZOWSMKCEUOR-UHFFFAOYSA-N
XLogP2.69
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.69
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'-[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]morpholine-4-carboximidamide
CID 124536276
N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956557
1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide
CID 110030978
N'-[[1-(2-methoxyphenyl)cyclopentyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111078968
N'-[2-(2-fluorophenoxy)propyl]morpholine-4-carboximidamide;hydroiodide
CID 111820619
N'-[[4-(2-methoxyphenoxy)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111808539
N'-(2-phenoxypropyl)morpholine-4-carboximidamide
CID 111801506
N'-[(2,3-dimethoxyphenyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 75534630
N'-[2-(2-propan-2-ylphenoxy)ethyl]morpholine-4-carboximidamide
CID 111811204
1-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-(2-methylpropyl)guanidine
CID 111101733
N'-[2-(2-fluorophenoxy)butyl]morpholine-4-carboximidamide
CID 111752728
N'-[2-(2-methylphenoxy)ethyl]morpholine-4-carboximidamide
CID 111076297

Frequently Asked Questions

What is the IUPAC name of N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide (CID 111101726) is N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide is COc1ccccc1SCC(C)C/N=C(\N)N1CCOCC1.I.
What is the InChIKey of N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide?
The InChIKey is IDLZOWSMKCEUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.HI/c1-13(11-18-16(17)19-7-9-21-10-8-19)12-22-15-6-4-3-5-14(15)20-2;/h3-6,13H,7-12H2,1-2H3,(H2,17,18);1H.
What are the key properties of N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide?
N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide has a molecular weight of 451.37 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 111101726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).