N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C15H22FN3OS — CID 109488819

IUPACN-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1ccc(O)c(F)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C15H22FN3OS/c1-15(2)10-19(6-7-21-15)14(17-3)18-9-11-4-5-13(20)12(16)8-11/h4-5,8,20H,6-7,9-10H2,1-3H3,(H,17,18)
InChIKeyPXGDIKMXUPRMRL-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.43
Rot. Bonds2

About N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109488819) has the molecular formula C15H22FN3OS and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109488819
Molecular FormulaC15H22FN3OS
Molecular Weight311.43 g/mol
Exact Mass311.15
IUPAC NameN-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1ccc(O)c(F)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C15H22FN3OS/c1-15(2)10-19(6-7-21-15)14(17-3)18-9-11-4-5-13(20)12(16)8-11/h4-5,8,20H,6-7,9-10H2,1-3H3,(H,17,18)
InChIKeyPXGDIKMXUPRMRL-UHFFFAOYSA-N
XLogP2.43
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488895
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489538
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457
N',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109488271
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489541
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904
3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 109487783
N-[3-(4-hydroxyphenyl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488806
N',2,2-trimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489652

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109488819) is N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(\NCc1ccc(O)c(F)c1)N1CCSC(C)(C)C1.
What is the InChIKey of N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is PXGDIKMXUPRMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3OS/c1-15(2)10-19(6-7-21-15)14(17-3)18-9-11-4-5-13(20)12(16)8-11/h4-5,8,20H,6-7,9-10H2,1-3H3,(H,17,18).
What are the key properties of N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 311.43 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).