N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide

C18H29N3O2S — CID 109486280

IUPACN,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCc1cccc(OC)c1O)N1CCSC(CC)C1
InChIInChI=1S/C18H29N3O2S/c1-4-15-13-21(11-12-24-15)18(19-5-2)20-10-9-14-7-6-8-16(23-3)17(14)22/h6-8,15,22H,4-5,9-13H2,1-3H3,(H,19,20)
InChIKeyJJLUIQAMDJYKGA-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.74
Rot. Bonds6

About N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide

N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide (PubChem CID 109486280) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
PubChem CID109486280
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC NameN,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCc1cccc(OC)c1O)N1CCSC(CC)C1
InChIInChI=1S/C18H29N3O2S/c1-4-15-13-21(11-12-24-15)18(19-5-2)20-10-9-14-7-6-8-16(23-3)17(14)22/h6-8,15,22H,4-5,9-13H2,1-3H3,(H,19,20)
InChIKeyJJLUIQAMDJYKGA-UHFFFAOYSA-N
XLogP2.74
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484776
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N-ethyl-3-(methoxymethyl)-N'-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111737547
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487277
N,2-diethyl-N'-(thiophen-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109485860
N,2-diethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)thiomorpholine-4-carboximidamide
CID 109485966
N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487237
4-acetyl-N-ethyl-N'-[2-(2-methoxyphenyl)ethyl]piperazine-1-carboximidamide
CID 110963439
N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109486169
N'-[2-(2,6-dioxopiperidin-1-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109485266

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide (CID 109486280) is N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CCc1cccc(OC)c1O)N1CCSC(CC)C1.
What is the InChIKey of N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide?
The InChIKey is JJLUIQAMDJYKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-4-15-13-21(11-12-24-15)18(19-5-2)20-10-9-14-7-6-8-16(23-3)17(14)22/h6-8,15,22H,4-5,9-13H2,1-3H3,(H,19,20).
What are the key properties of N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide?
N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide has a molecular weight of 351.52 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).