N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide

C20H30N4S — CID 109486056

IUPACN'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CC=CC2)cc1)N1CCSC(CC)C1
InChIInChI=1S/C20H30N4S/c1-3-19-16-24(13-14-25-19)20(21-4-2)22-15-17-7-9-18(10-8-17)23-11-5-6-12-23/h5-10,19H,3-4,11-16H2,1-2H3,(H,21,22)
InChIKeyXGYJELIJRUWYCB-UHFFFAOYSA-N
MW358.56 g/mol
LogP3.36
Rot. Bonds5

About N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide

N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide (PubChem CID 109486056) has the molecular formula C20H30N4S and a molecular weight of 358.56 g/mol. Its IUPAC name is N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
PubChem CID109486056
Molecular FormulaC20H30N4S
Molecular Weight358.56 g/mol
Exact Mass358.22
IUPAC NameN'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1ccc(N2CC=CC2)cc1)N1CCSC(CC)C1
InChIInChI=1S/C20H30N4S/c1-3-19-16-24(13-14-25-19)20(21-4-2)22-15-17-7-9-18(10-8-17)23-11-5-6-12-23/h5-10,19H,3-4,11-16H2,1-2H3,(H,21,22)
InChIKeyXGYJELIJRUWYCB-UHFFFAOYSA-N
XLogP3.36
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,2-diethyl-N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109484666
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]benzamide;hydroiodide
CID 109485533
N,2-diethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486259
N'-[[4-(dimethylsulfamoyl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109484608
N,2-diethyl-N'-[[4-(2-methoxyethoxy)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109487128
N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485829
N,2-diethyl-N'-(thiophen-2-ylmethyl)thiomorpholine-4-carboximidamide
CID 109485860
N-[4-[[[ethylamino-(2-ethylthiomorpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 109486289
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'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide (CID 109486056) is N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide is CCN/C(=N\Cc1ccc(N2CC=CC2)cc1)N1CCSC(CC)C1.
What is the InChIKey of N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The InChIKey is XGYJELIJRUWYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4S/c1-3-19-16-24(13-14-25-19)20(21-4-2)22-15-17-7-9-18(10-8-17)23-11-5-6-12-23/h5-10,19H,3-4,11-16H2,1-2H3,(H,21,22).
What are the key properties of N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide has a molecular weight of 358.56 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109486056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).