1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H24FIN4S — CID 111258984

IUPAC1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)c1ccccc1F)NCc1cccs1.I
InChIInChI=1S/C17H23FN4S.HI/c1-19-17(21-13-14-7-5-12-23-14)20-10-6-11-22(2)16-9-4-3-8-15(16)18;/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyUHPOEGOINHBAFE-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.70
Rot. Bonds7

About 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111258984) has the molecular formula C17H24FIN4S and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111258984
Molecular FormulaC17H24FIN4S
Molecular Weight462.38 g/mol
Exact Mass462.08
IUPAC Name1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)c1ccccc1F)NCc1cccs1.I
InChIInChI=1S/C17H23FN4S.HI/c1-19-17(21-13-14-7-5-12-23-14)20-10-6-11-22(2)16-9-4-3-8-15(16)18;/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H2,19,20,21);1H
InChIKeyUHPOEGOINHBAFE-UHFFFAOYSA-N
XLogP3.70
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259199
1-[3-(2-fluoro-N-methylanilino)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 60547328
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629050
2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259271
1-(4-ethoxybutyl)-3-[3-(2-fluoro-N-methylanilino)propyl]-2-methylguanidine;hydroiodide
CID 111944454
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111258358
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111783491
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259559
N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111257618
2-methyl-1-[4-(2-oxo-1-pyridinyl)butyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258226
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111266089
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111258984) is 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCN(C)c1ccccc1F)NCc1cccs1.I.
What is the InChIKey of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is UHPOEGOINHBAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4S.HI/c1-19-17(21-13-14-7-5-12-23-14)20-10-6-11-22(2)16-9-4-3-8-15(16)18;/h3-5,7-9,12H,6,10-11,13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111258984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).