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

C16H22FIN4S — CID 111515023

IUPAC3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C16H21FN4S.HI/c1-4-18-16(20-10-15-19-9-12(2)22-15)21(3)11-13-5-7-14(17)8-6-13;/h5-9H,4,10-11H2,1-3H3,(H,18,20);1H
InChIKeyFAHCJJWMUZFLFJ-UHFFFAOYSA-N
MW448.35 g/mol
LogP3.81
Rot. Bonds5

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

3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111515023) has the molecular formula C16H22FIN4S and a molecular weight of 448.35 g/mol. Its IUPAC name is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111515023
Molecular FormulaC16H22FIN4S
Molecular Weight448.35 g/mol
Exact Mass448.06
IUPAC Name3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C)s1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C16H21FN4S.HI/c1-4-18-16(20-10-15-19-9-12(2)22-15)21(3)11-13-5-7-14(17)8-6-13;/h5-9H,4,10-11H2,1-3H3,(H,18,20);1H
InChIKeyFAHCJJWMUZFLFJ-UHFFFAOYSA-N
XLogP3.81
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
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-benzyl-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111492700
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111514027
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111518256
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111515536
1-butyl-3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111511171
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111519507
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111513990
3-ethyl-1-[(4-fluorophenyl)methyl]-2-[(3-hydroxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307519
2-(cyclopropylmethyl)-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111306922
1-[2-[benzyl(methyl)amino]ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522453
2-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]-1-methylguanidine
CID 111307708
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109455516

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111515023) is 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C)s1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is FAHCJJWMUZFLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4S.HI/c1-4-18-16(20-10-15-19-9-12(2)22-15)21(3)11-13-5-7-14(17)8-6-13;/h5-9H,4,10-11H2,1-3H3,(H,18,20);1H.
What are the key properties of 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-fluorophenyl)methyl]-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111515023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).