N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide

C21H33N3OS — CID 109485610

IUPACN,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)N1CCSC(CC)C1
InChIInChI=1S/C21H33N3OS/c1-3-19-16-24(12-14-26-19)21(22-4-2)23-15-18-11-8-13-25-20(18)17-9-6-5-7-10-17/h5-7,9-10,18-20H,3-4,8,11-16H2,1-2H3,(H,22,23)
InChIKeyNRMOCPRJSAGADY-UHFFFAOYSA-N
MW375.58 g/mol
LogP3.95
Rot. Bonds5

About N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide

N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 109485610) has the molecular formula C21H33N3OS and a molecular weight of 375.58 g/mol. Its IUPAC name is N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide
PubChem CID109485610
Molecular FormulaC21H33N3OS
Molecular Weight375.58 g/mol
Exact Mass375.23
IUPAC NameN,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1CCCOC1c1ccccc1)N1CCSC(CC)C1
InChIInChI=1S/C21H33N3OS/c1-3-19-16-24(12-14-26-19)21(22-4-2)23-15-18-11-8-13-25-20(18)17-9-6-5-7-10-17/h5-7,9-10,18-20H,3-4,8,11-16H2,1-2H3,(H,22,23)
InChIKeyNRMOCPRJSAGADY-UHFFFAOYSA-N
XLogP3.95
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.58
LogP ≤ 53.95
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'}

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Related Compounds

N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207075
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485896
N-ethyl-4-(furan-2-carbonyl)-N'-[(2-phenyloxan-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111166486
N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide
CID 109484620
N,2-diethyl-N'-(thiophen-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109485860
N-[3-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]oxolane-2-carboxamide;hydroiodide
CID 109484619
N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 109485916
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249
N,2-diethyl-N'-(furan-2-ylmethyl)thiomorpholine-4-carboximidamide;hydroiodide
CID 109486841
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484776

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide (CID 109485610) is N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CC1CCCOC1c1ccccc1)N1CCSC(CC)C1.
What is the InChIKey of N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is NRMOCPRJSAGADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3OS/c1-3-19-16-24(12-14-26-19)21(22-4-2)23-15-18-11-8-13-25-20(18)17-9-6-5-7-10-17/h5-7,9-10,18-20H,3-4,8,11-16H2,1-2H3,(H,22,23).
What are the key properties of N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide?
N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 375.58 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).