1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C17H24FIN4OS — CID 111933729

IUPAC1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)NCCc1csc(C)n1.I
InChIInChI=1S/C17H23FN4OS.HI/c1-4-19-17(20-8-7-14-11-24-12(2)22-14)21-10-13-5-6-16(23-3)15(18)9-13;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,19,20,21);1H
InChIKeyPMSSEEVKLDQHII-UHFFFAOYSA-N
MW478.38 g/mol
LogP3.52
Rot. Bonds7

About 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111933729) has the molecular formula C17H24FIN4OS and a molecular weight of 478.38 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111933729
Molecular FormulaC17H24FIN4OS
Molecular Weight478.38 g/mol
Exact Mass478.07
IUPAC Name1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)c(F)c1)NCCc1csc(C)n1.I
InChIInChI=1S/C17H23FN4OS.HI/c1-4-19-17(20-8-7-14-11-24-12(2)22-14)21-10-13-5-6-16(23-3)15(18)9-13;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,19,20,21);1H
InChIKeyPMSSEEVKLDQHII-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111201053
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932391
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131669
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
1-ethyl-2-[[4-(2-methoxyethylamino)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932363
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932599
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934666
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344902
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]urea
CID 78882590
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]guanidine
CID 111395675
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934356

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111933729) is 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(F)c1)NCCc1csc(C)n1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is PMSSEEVKLDQHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4OS.HI/c1-4-19-17(20-8-7-14-11-24-12(2)22-14)21-10-13-5-6-16(23-3)15(18)9-13;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 478.38 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111933729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).