N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

C18H30IN3OS — CID 109487724

IUPACN-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCOc1cccc(CCN/C(=N\C)N2CCSC(C)(C)C2)c1.I
InChIInChI=1S/C18H29N3OS.HI/c1-5-22-16-8-6-7-15(13-16)9-10-20-17(19-4)21-11-12-23-18(2,3)14-21;/h6-8,13H,5,9-12,14H2,1-4H3,(H,19,20);1H
InChIKeyINJJDDMAFLFXDM-UHFFFAOYSA-N
MW463.43 g/mol
LogP3.65
Rot. Bonds5

About N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487724) has the molecular formula C18H30IN3OS and a molecular weight of 463.43 g/mol. Its IUPAC name is N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487724
Molecular FormulaC18H30IN3OS
Molecular Weight463.43 g/mol
Exact Mass463.12
IUPAC NameN-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCOc1cccc(CCN/C(=N\C)N2CCSC(C)(C)C2)c1.I
InChIInChI=1S/C18H29N3OS.HI/c1-5-22-16-8-6-7-15(13-16)9-10-20-17(19-4)21-11-12-23-18(2,3)14-21;/h6-8,13H,5,9-12,14H2,1-4H3,(H,19,20);1H
InChIKeyINJJDDMAFLFXDM-UHFFFAOYSA-N
XLogP3.65
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.65
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-[2-(4-methoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488262
3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109489133
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457
N',2,2-trimethyl-N-[2-(6-methyl-3-pyridinyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488834
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',2,2-trimethyl-N-(2-thiophen-2-ylethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109487510
N',2,2-trimethyl-N-(2-phenylmethoxyethyl)thiomorpholine-4-carboximidamide
CID 109490047
N',2,2-trimethyl-N-[[3-[2-[methyl(oxan-4-yl)amino]ethoxy]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489346
N-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-3-methoxybenzamide
CID 109489085
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489523
N-[3-(4-hydroxyphenyl)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488806

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109487724) is N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is CCOc1cccc(CCN/C(=N\C)N2CCSC(C)(C)C2)c1.I.
What is the InChIKey of N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is INJJDDMAFLFXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.HI/c1-5-22-16-8-6-7-15(13-16)9-10-20-17(19-4)21-11-12-23-18(2,3)14-21;/h6-8,13H,5,9-12,14H2,1-4H3,(H,19,20);1H.
What are the key properties of N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 463.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-ethoxyphenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).