N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide

C18H29N3OS — CID 109485916

IUPACN,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)N1CCSC(CC)C1
InChIInChI=1S/C18H29N3OS/c1-3-17-14-21(10-11-23-17)18(19-4-2)20-13-16(22)12-15-8-6-5-7-9-15/h5-9,16-17,22H,3-4,10-14H2,1-2H3,(H,19,20)
InChIKeyKGIGOZDQQLSBLC-UHFFFAOYSA-N
MW335.52 g/mol
LogP2.38
Rot. Bonds6

About N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide

N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide (PubChem CID 109485916) has the molecular formula C18H29N3OS and a molecular weight of 335.52 g/mol. Its IUPAC name is N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
PubChem CID109485916
Molecular FormulaC18H29N3OS
Molecular Weight335.52 g/mol
Exact Mass335.20
IUPAC NameN,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC(O)Cc1ccccc1)N1CCSC(CC)C1
InChIInChI=1S/C18H29N3OS/c1-3-17-14-21(10-11-23-17)18(19-4-2)20-13-16(22)12-15-8-6-5-7-9-15/h5-9,16-17,22H,3-4,10-14H2,1-2H3,(H,19,20)
InChIKeyKGIGOZDQQLSBLC-UHFFFAOYSA-N
XLogP2.38
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.52
LogP ≤ 52.38
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'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N,2-diethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485431
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484776
methyl 1-[N-ethyl-N'-(2-hydroxy-3-phenylpropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253688
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
N,2-diethyl-N'-(thiophen-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109485860
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486056
N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485896
N,2-diethyl-N'-(3-methyl-2-pyridin-3-ylbutyl)thiomorpholine-4-carboximidamide
CID 109485728
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N,2-diethyl-N'-(1H-indol-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109486190
N'-[2-(benzenesulfonamido)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485044

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide?
The IUPAC name of N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide (CID 109485916) is N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide.
What is the SMILES notation for N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide?
The canonical SMILES for N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide is CCN/C(=N\CC(O)Cc1ccccc1)N1CCSC(CC)C1.
What is the InChIKey of N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide?
The InChIKey is KGIGOZDQQLSBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS/c1-3-17-14-21(10-11-23-17)18(19-4-2)20-13-16(22)12-15-8-6-5-7-9-15/h5-9,16-17,22H,3-4,10-14H2,1-2H3,(H,19,20).
What are the key properties of N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide?
N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide has a molecular weight of 335.52 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).