N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide

C16H23FIN3OS — CID 120762820

IUPACN'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1ccc(C2CC(/N=C(\N)N3CCSCC3)C2)cc1F.I
InChIInChI=1S/C16H22FN3OS.HI/c1-21-15-3-2-11(10-14(15)17)12-8-13(9-12)19-16(18)20-4-6-22-7-5-20;/h2-3,10,12-13H,4-9H2,1H3,(H2,18,19);1H
InChIKeyTYWJZVFTJPOOMD-UHFFFAOYSA-N
MW451.35 g/mol
LogP3.06
Rot. Bonds3

About N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide

N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 120762820) has the molecular formula C16H23FIN3OS and a molecular weight of 451.35 g/mol. Its IUPAC name is N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID120762820
Molecular FormulaC16H23FIN3OS
Molecular Weight451.35 g/mol
Exact Mass451.06
IUPAC NameN'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCOc1ccc(C2CC(/N=C(\N)N3CCSCC3)C2)cc1F.I
InChIInChI=1S/C16H22FN3OS.HI/c1-21-15-3-2-11(10-14(15)17)12-8-13(9-12)19-16(18)20-4-6-22-7-5-20;/h2-3,10,12-13H,4-9H2,1H3,(H2,18,19);1H
InChIKeyTYWJZVFTJPOOMD-UHFFFAOYSA-N
XLogP3.06
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 53.06
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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Related Compounds

N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]morpholine-4-carboximidamide;hydroiodide
CID 120762832
N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]morpholine-4-carboximidamide
CID 120762833
1-tert-butyl-2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine;hydroiodide
CID 120762824
2-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]-1-pyridin-2-ylguanidine;hydroiodide
CID 120762834
N'-[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120606097
3-(3-fluoro-4-methoxyphenyl)azetidine
CID 82280860
N'-[3-(3,4-dichlorophenyl)cyclobutyl]morpholine-4-carboximidamide
CID 120679856
2-(cyclobutylmethyl)-1-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]guanidine
CID 120762813
3-(3-fluoro-4-methoxyphenyl)cyclohexan-1-ol
CID 64516764
2-[3-(3,5-difluorophenyl)cyclobutyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 120671766
N'-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]morpholine-4-carboximidamide;hydroiodide
CID 120671720
N'-[3-(3,5-difluorophenyl)cyclobutyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 120671744

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 120762820) is N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide is COc1ccc(C2CC(/N=C(\N)N3CCSCC3)C2)cc1F.I.
What is the InChIKey of N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is TYWJZVFTJPOOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3OS.HI/c1-21-15-3-2-11(10-14(15)17)12-8-13(9-12)19-16(18)20-4-6-22-7-5-20;/h2-3,10,12-13H,4-9H2,1H3,(H2,18,19);1H.
What are the key properties of N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide?
N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 120762820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).