1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C16H21FIN3S — CID 111231050

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2ccc(F)cc2)s1.I
InChIInChI=1S/C16H20FN3S.HI/c1-3-14-8-9-15(21-14)11-20-16(18-2)19-10-12-4-6-13(17)7-5-12;/h4-9H,3,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyWALMGLJUDJZGDU-UHFFFAOYSA-N
MW433.33 g/mol
LogP3.93
Rot. Bonds5

About 1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111231050) has the molecular formula C16H21FIN3S and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111231050
Molecular FormulaC16H21FIN3S
Molecular Weight433.33 g/mol
Exact Mass433.05
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1ccc(CN/C(=N\C)NCc2ccc(F)cc2)s1.I
InChIInChI=1S/C16H20FN3S.HI/c1-3-14-8-9-15(21-14)11-20-16(18-2)19-10-12-4-6-13(17)7-5-12;/h4-9H,3,10-11H2,1-2H3,(H2,18,19,20);1H
InChIKeyWALMGLJUDJZGDU-UHFFFAOYSA-N
XLogP3.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957084
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111957520
N-ethyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111956581
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111956678
1-[(5-ethylthiophen-2-yl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395128
ethyl 4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111956691
N-butyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111957650
1-[(5-ethylthiophen-2-yl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111956682
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111956897
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111232739
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134782

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111231050) is 1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is CCc1ccc(CN/C(=N\C)NCc2ccc(F)cc2)s1.I.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is WALMGLJUDJZGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3S.HI/c1-3-14-8-9-15(21-14)11-20-16(18-2)19-10-12-4-6-13(17)7-5-12;/h4-9H,3,10-11H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111231050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).