1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

C20H34FIN4OS — CID 111311251

IUPAC1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCCN1CCOCC1.I
InChIInChI=1S/C20H33FN4OS.HI/c1-2-22-20(23-10-3-4-12-25-13-15-26-16-14-25)24-11-5-17-27-19-8-6-18(21)7-9-19;/h6-9H,2-5,10-17H2,1H3,(H2,22,23,24);1H
InChIKeyIBKNWYVTKQZTFU-UHFFFAOYSA-N
MW524.49 g/mol
LogP3.59
Rot. Bonds11

About 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide

1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (PubChem CID 111311251) has the molecular formula C20H34FIN4OS and a molecular weight of 524.49 g/mol. Its IUPAC name is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
PubChem CID111311251
Molecular FormulaC20H34FIN4OS
Molecular Weight524.49 g/mol
Exact Mass524.15
IUPAC Name1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCSc1ccc(F)cc1)NCCCCN1CCOCC1.I
InChIInChI=1S/C20H33FN4OS.HI/c1-2-22-20(23-10-3-4-12-25-13-15-26-16-14-25)24-11-5-17-27-19-8-6-18(21)7-9-19;/h6-9H,2-5,10-17H2,1H3,(H2,22,23,24);1H
InChIKeyIBKNWYVTKQZTFU-UHFFFAOYSA-N
XLogP3.59
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972667
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111232483
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657640
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667364
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972284
1-[3-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111311056
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972285
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147063
1-ethyl-3-(4-morpholin-4-ylbutyl)-2-(3-phenylpropyl)guanidine
CID 111199504
1-ethyl-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188346
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971842
N-[2-[[N-ethyl-N'-[3-(4-fluorophenyl)sulfanylpropyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111310826

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide (CID 111311251) is 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CCCSc1ccc(F)cc1)NCCCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
The InChIKey is IBKNWYVTKQZTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4OS.HI/c1-2-22-20(23-10-3-4-12-25-13-15-26-16-14-25)24-11-5-17-27-19-8-6-18(21)7-9-19;/h6-9H,2-5,10-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide?
1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide has a molecular weight of 524.49 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(4-fluorophenyl)sulfanylpropyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111311251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).