1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C19H31FIN3O2S — CID 111567448

IUPAC1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCSc1ccc(F)cc1.I
InChIInChI=1S/C19H30FN3O2S.HI/c1-2-21-19(22-10-4-12-24-15-17-5-3-13-25-17)23-11-14-26-18-8-6-16(20)7-9-18;/h6-9,17H,2-5,10-15H2,1H3,(H2,21,22,23);1H
InChIKeyOQDRITKWNITPSI-UHFFFAOYSA-N
MW511.45 g/mol
LogP3.68
Rot. Bonds11

About 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111567448) has the molecular formula C19H31FIN3O2S and a molecular weight of 511.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111567448
Molecular FormulaC19H31FIN3O2S
Molecular Weight511.45 g/mol
Exact Mass511.12
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC1CCCO1)NCCSc1ccc(F)cc1.I
InChIInChI=1S/C19H30FN3O2S.HI/c1-2-21-19(22-10-4-12-24-15-17-5-3-13-25-17)23-11-14-26-18-8-6-16(20)7-9-18;/h6-9,17H,2-5,10-15H2,1H3,(H2,21,22,23);1H
InChIKeyOQDRITKWNITPSI-UHFFFAOYSA-N
XLogP3.68
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 53.68
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-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111567539
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409462
1-ethyl-2-[3-(3-fluorophenyl)propyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111840232
1-(3-ethoxypropyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111222112
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409489
1-(2-ethoxyethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407644
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111276558
1-ethyl-3-hexyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111161880
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111604611
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(3-phenoxypropyl)guanidine
CID 111409407
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111409332
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111340234

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111567448) is 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC1CCCO1)NCCSc1ccc(F)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is OQDRITKWNITPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O2S.HI/c1-2-21-19(22-10-4-12-24-15-17-5-3-13-25-17)23-11-14-26-18-8-6-16(20)7-9-18;/h6-9,17H,2-5,10-15H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 3.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111567448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).