1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C17H27FIN3OS — CID 111310823

IUPAC1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCC1CCCO1.I
InChIInChI=1S/C17H26FN3OS.HI/c1-19-17(21-11-9-15-4-2-12-22-15)20-10-3-13-23-16-7-5-14(18)6-8-16;/h5-8,15H,2-4,9-13H2,1H3,(H2,19,20,21);1H
InChIKeyCTTZPHSCQZVYSG-UHFFFAOYSA-N
MW467.39 g/mol
LogP3.66
Rot. Bonds8

About 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111310823) has the molecular formula C17H27FIN3OS and a molecular weight of 467.39 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111310823
Molecular FormulaC17H27FIN3OS
Molecular Weight467.39 g/mol
Exact Mass467.09
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCC1CCCO1.I
InChIInChI=1S/C17H26FN3OS.HI/c1-19-17(21-11-9-15-4-2-12-22-15)20-10-3-13-23-16-7-5-14(18)6-8-16;/h5-8,15H,2-4,9-13H2,1H3,(H2,19,20,21);1H
InChIKeyCTTZPHSCQZVYSG-UHFFFAOYSA-N
XLogP3.66
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111311534
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667612
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 111567539
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311079
1-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111567448
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine
CID 111875637
N-cyclohexyl-2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111311362
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111756144
1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111765291
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111310912
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111398736
1-(cyclopropylmethyl)-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111867307

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111310823) is 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCCSc1ccc(F)cc1)NCCC1CCCO1.I.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is CTTZPHSCQZVYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3OS.HI/c1-19-17(21-11-9-15-4-2-12-22-15)20-10-3-13-23-16-7-5-14(18)6-8-16;/h5-8,15H,2-4,9-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 467.39 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111310823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).