1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C17H24FIN4OS — CID 109476020

IUPAC1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCc1scnc1C)Oc1cccc(F)c1.I
InChIInChI=1S/C17H23FN4OS.HI/c1-4-14(23-15-7-5-6-13(18)8-15)9-20-17(19-3)21-10-16-12(2)22-11-24-16;/h5-8,11,14H,4,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyHNHWGSNNBAYXAF-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.73
Rot. Bonds7

About 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 109476020) has the molecular formula C17H24FIN4OS and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID109476020
Molecular FormulaC17H24FIN4OS
Molecular Weight478.38 g/mol
Exact Mass478.07
IUPAC Name1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCC(CN/C(=N/C)NCc1scnc1C)Oc1cccc(F)c1.I
InChIInChI=1S/C17H23FN4OS.HI/c1-4-14(23-15-7-5-6-13(18)8-15)9-20-17(19-3)21-10-16-12(2)22-11-24-16;/h5-8,11,14H,4,9-10H2,1-3H3,(H2,19,20,21);1H
InChIKeyHNHWGSNNBAYXAF-UHFFFAOYSA-N
XLogP3.73
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.38
LogP ≤ 53.73
H-Bond Donors ≤ 52
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

1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109475142
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 109475981
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 109475257
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111678935
1-[2-(3-fluorophenoxy)butyl]-2,3-dimethylguanidine
CID 111970146
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-(2-methylsulfanylpropyl)guanidine;hydroiodide
CID 109475948
N-[2-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109475224
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475477
1-(cyclopropylmethyl)-3-[2-(3-fluorophenoxy)butyl]-2-methylguanidine
CID 109475245
4-[[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 109475318
methyl 3-[[N-[2-(3-fluorophenoxy)butyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 109475358
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine
CID 109475487

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 109476020) is 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCC(CN/C(=N/C)NCc1scnc1C)Oc1cccc(F)c1.I.
What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is HNHWGSNNBAYXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4OS.HI/c1-4-14(23-15-7-5-6-13(18)8-15)9-20-17(19-3)21-10-16-12(2)22-11-24-16;/h5-8,11,14H,4,9-10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109476020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).