N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide

C17H26FN3OS — CID 109489867

IUPACN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCSC(C)(C)C1
InChIInChI=1S/C17H26FN3OS/c1-4-19-16(21-9-10-23-17(2,3)12-21)20-11-15(22)13-7-5-6-8-14(13)18/h5-8,15,22H,4,9-12H2,1-3H3,(H,19,20)
InChIKeyKVPGKKYBVBOSOG-UHFFFAOYSA-N
MW339.48 g/mol
LogP2.65
Rot. Bonds4

About N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide

N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109489867) has the molecular formula C17H26FN3OS and a molecular weight of 339.48 g/mol. Its IUPAC name is N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109489867
Molecular FormulaC17H26FN3OS
Molecular Weight339.48 g/mol
Exact Mass339.18
IUPAC NameN-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccccc1F)N1CCSC(C)(C)C1
InChIInChI=1S/C17H26FN3OS/c1-4-19-16(21-9-10-23-17(2,3)12-21)20-11-15(22)13-7-5-6-8-14(13)18/h5-8,15,22H,4,9-12H2,1-3H3,(H,19,20)
InChIKeyKVPGKKYBVBOSOG-UHFFFAOYSA-N
XLogP2.65
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 52.65
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-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-azaspiro[4.4]nonane-2-carboximidamide
CID 111994717
N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488193
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205502
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205501
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109490077
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487535
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide
CID 111996315
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488625
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111995515
N-cyclopropyl-2-[4-[N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111378895
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300743

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109489867) is N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide is CCN/C(=N\CC(O)c1ccccc1F)N1CCSC(C)(C)C1.
What is the InChIKey of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is KVPGKKYBVBOSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3OS/c1-4-19-16(21-9-10-23-17(2,3)12-21)20-11-15(22)13-7-5-6-8-14(13)18/h5-8,15,22H,4,9-12H2,1-3H3,(H,19,20).
What are the key properties of N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide?
N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 339.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(2-fluorophenyl)-2-hydroxyethyl]-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).