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

C16H22FIN4OS — CID 109423643

IUPAC3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C16H21FN4OS.HI/c1-4-18-16(21(3)9-13-10-23-11(2)20-13)19-8-12-5-6-15(22)14(17)7-12;/h5-7,10,22H,4,8-9H2,1-3H3,(H,18,19);1H
InChIKeyLOEKNDXDGNTNKT-UHFFFAOYSA-N
MW464.35 g/mol
LogP3.51
Rot. Bonds5

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

3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423643) has the molecular formula C16H22FIN4OS and a molecular weight of 464.35 g/mol. Its IUPAC name is 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109423643
Molecular FormulaC16H22FIN4OS
Molecular Weight464.35 g/mol
Exact Mass464.05
IUPAC Name3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(F)c1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C16H21FN4OS.HI/c1-4-18-16(21(3)9-13-10-23-11(2)20-13)19-8-12-5-6-15(22)14(17)7-12;/h5-7,10,22H,4,8-9H2,1-3H3,(H,18,19);1H
InChIKeyLOEKNDXDGNTNKT-UHFFFAOYSA-N
XLogP3.51
TPSA60.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 53.51
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

3-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421145
3-ethyl-1-methyl-2-[(4-methylsulfanylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422670
3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424397
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423244
3-ethyl-1-methyl-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423241
N,N-diethyl-4-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109425385
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109422027
3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422619
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424794

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423643) is 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)c(F)c1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is LOEKNDXDGNTNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS.HI/c1-4-18-16(21(3)9-13-10-23-11(2)20-13)19-8-12-5-6-15(22)14(17)7-12;/h5-7,10,22H,4,8-9H2,1-3H3,(H,18,19);1H.
What are the key properties of 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 464.35 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).