1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide

C16H27FIN3OS — CID 109475948

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCC(C)SC)Oc1cccc(F)c1.I
InChIInChI=1S/C16H26FN3OS.HI/c1-5-14(21-15-8-6-7-13(17)9-15)11-20-16(18-3)19-10-12(2)22-4;/h6-9,12,14H,5,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyBKMBHBNAQIARMY-UHFFFAOYSA-N
MW455.38 g/mol
LogP3.52
Rot. Bonds8

About 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide (PubChem CID 109475948) has the molecular formula C16H27FIN3OS and a molecular weight of 455.38 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
PubChem CID109475948
Molecular FormulaC16H27FIN3OS
Molecular Weight455.38 g/mol
Exact Mass455.09
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCC(C)SC)Oc1cccc(F)c1.I
InChIInChI=1S/C16H26FN3OS.HI/c1-5-14(21-15-8-6-7-13(17)9-15)11-20-16(18-3)19-10-12(2)22-4;/h6-9,12,14H,5,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyBKMBHBNAQIARMY-UHFFFAOYSA-N
XLogP3.52
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 109475797
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-[2-[ethyl(methyl)amino]ethyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475845
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 109475984
1-[2-(3-fluorophenoxy)butyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 109475875
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109475442
2-fluoro-N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109475813
3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 109476179
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109475981

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide (CID 109475948) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide is CCC(CN/C(=N/C)NCC(C)SC)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide?
The InChIKey is BKMBHBNAQIARMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3OS.HI/c1-5-14(21-15-8-6-7-13(17)9-15)11-20-16(18-3)19-10-12(2)22-4;/h6-9,12,14H,5,10-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide has a molecular weight of 455.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109475948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).