N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide

C17H27N3OS — CID 109490047

IUPACN',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide
SMILESC/N=C(\NCCOCc1ccccc1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H27N3OS/c1-17(2)14-20(10-12-22-17)16(18-3)19-9-11-21-13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,18,19)
InChIKeyWUFWONCPJWDCNG-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.61
Rot. Bonds5

About N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide

N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide (PubChem CID 109490047) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide
PubChem CID109490047
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC NameN',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide
SMILESC/N=C(\NCCOCc1ccccc1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H27N3OS/c1-17(2)14-20(10-12-22-17)16(18-3)19-9-11-21-13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,18,19)
InChIKeyWUFWONCPJWDCNG-UHFFFAOYSA-N
XLogP2.61
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109490046
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N-[3-(4-hydroxyphenyl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488806
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457
N-[2-(4-methoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488262
N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487724
N',2,2-trimethyl-N-(2-thiophen-2-ylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487510
N'-methyl-4-phenoxy-N-(2-phenylmethoxyethyl)piperidine-1-carboximidamide
CID 109427995
3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109489133
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-[2-(1H-indol-2-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487723
methyl 3-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 109487837

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide?
The IUPAC name of N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide (CID 109490047) is N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide is C/N=C(\NCCOCc1ccccc1)N1CCSC(C)(C)C1.
What is the InChIKey of N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide?
The InChIKey is WUFWONCPJWDCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-17(2)14-20(10-12-22-17)16(18-3)19-9-11-21-13-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,18,19).
What are the key properties of N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide?
N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide has a molecular weight of 321.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109490047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).