N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide

C21H32IN5S — CID 109487237

IUPACN'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nccn1Cc1ccccc1)N1CCSC(CC)C1.I
InChIInChI=1S/C21H31N5S.HI/c1-3-19-17-26(14-15-27-19)21(22-4-2)24-11-10-20-23-12-13-25(20)16-18-8-6-5-7-9-18;/h5-9,12-13,19H,3-4,10-11,14-17H2,1-2H3,(H,22,24);1H
InChIKeyPBMHMTSJARLBTJ-UHFFFAOYSA-N
MW513.49 g/mol
LogP3.88
Rot. Bonds7

About N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide

N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487237) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487237
Molecular FormulaC21H32IN5S
Molecular Weight513.49 g/mol
Exact Mass513.14
IUPAC NameN'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nccn1Cc1ccccc1)N1CCSC(CC)C1.I
InChIInChI=1S/C21H31N5S.HI/c1-3-19-17-26(14-15-27-19)21(22-4-2)24-11-10-20-23-12-13-25(20)16-18-8-6-5-7-9-18;/h5-9,12-13,19H,3-4,10-11,14-17H2,1-2H3,(H,22,24);1H
InChIKeyPBMHMTSJARLBTJ-UHFFFAOYSA-N
XLogP3.88
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962086
N'-benzyl-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486214
N,2-diethyl-N'-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109485829
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
N,2-diethyl-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)thiomorpholine-4-carboximidamide
CID 109485966
N,2-diethyl-N'-(2-hydroxy-3-phenylpropyl)thiomorpholine-4-carboximidamide
CID 109485916
N'-[2-(benzenesulfonamido)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109485044
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443010
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134056
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488821
N,2-diethyl-N'-propylthiomorpholine-4-carboximidamide
CID 109486532
N,2-diethyl-N'-[2-(2-hydroxy-3-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 109486280

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109487237) is N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCc1nccn1Cc1ccccc1)N1CCSC(CC)C1.I.
What is the InChIKey of N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is PBMHMTSJARLBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-3-19-17-26(14-15-27-19)21(22-4-2)24-11-10-20-23-12-13-25(20)16-18-8-6-5-7-9-18;/h5-9,12-13,19H,3-4,10-11,14-17H2,1-2H3,(H,22,24);1H.
What are the key properties of N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide?
N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).