N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide

C20H32N4S — CID 109485896

IUPACN,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)N1CCSC(CC)C1
InChIInChI=1S/C20H32N4S/c1-3-19-16-24(12-13-25-19)20(21-4-2)22-14-17-10-11-23(15-17)18-8-6-5-7-9-18/h5-9,17,19H,3-4,10-16H2,1-2H3,(H,21,22)
InChIKeySBXDAXHJTBLYDA-UHFFFAOYSA-N
MW360.57 g/mol
LogP3.31
Rot. Bonds5

About N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide

N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide (PubChem CID 109485896) has the molecular formula C20H32N4S and a molecular weight of 360.57 g/mol. Its IUPAC name is N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
PubChem CID109485896
Molecular FormulaC20H32N4S
Molecular Weight360.57 g/mol
Exact Mass360.23
IUPAC NameN,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CC1CCN(c2ccccc2)C1)N1CCSC(CC)C1
InChIInChI=1S/C20H32N4S/c1-3-19-16-24(12-13-25-19)20(21-4-2)22-14-17-10-11-23(15-17)18-8-6-5-7-9-18/h5-9,17,19H,3-4,10-16H2,1-2H3,(H,21,22)
InChIKeySBXDAXHJTBLYDA-UHFFFAOYSA-N
XLogP3.31
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.57
LogP ≤ 53.31
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

2-ethyl-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485894
N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443102
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111747036
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486056
ethyl 4-[N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164230
N-ethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733132
N,2-diethyl-N'-[(2-phenyloxan-3-yl)methyl]thiomorpholine-4-carboximidamide
CID 109485610
N,2-diethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485383
N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 109485916
N,2-diethyl-N'-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]thiomorpholine-4-carboximidamide
CID 109487308
N,2-diethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485249

Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide (CID 109485896) is N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CC1CCN(c2ccccc2)C1)N1CCSC(CC)C1.
What is the InChIKey of N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide?
The InChIKey is SBXDAXHJTBLYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4S/c1-3-19-16-24(12-13-25-19)20(21-4-2)22-14-17-10-11-23(15-17)18-8-6-5-7-9-18/h5-9,17,19H,3-4,10-16H2,1-2H3,(H,21,22).
What are the key properties of N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide?
N,2-diethyl-N'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide has a molecular weight of 360.57 g/mol, XLogP of 3.31, 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'-[(1-phenylpyrrolidin-3-yl)methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).