1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

C15H18BrFIN3S — CID 111977410

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Br)cc1F)NC(C)c1cccs1.I
InChIInChI=1S/C15H17BrFN3S.HI/c1-10(14-4-3-7-21-14)20-15(18-2)19-9-11-5-6-12(16)8-13(11)17;/h3-8,10H,9H2,1-2H3,(H2,18,19,20);1H
InChIKeyYRVGGPATXOFQON-UHFFFAOYSA-N
MW498.20 g/mol
LogP4.69
Rot. Bonds4

About 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide

1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111977410) has the molecular formula C15H18BrFIN3S and a molecular weight of 498.20 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111977410
Molecular FormulaC15H18BrFIN3S
Molecular Weight498.20 g/mol
Exact Mass496.94
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(Br)cc1F)NC(C)c1cccs1.I
InChIInChI=1S/C15H17BrFN3S.HI/c1-10(14-4-3-7-21-14)20-15(18-2)19-9-11-5-6-12(16)8-13(11)17;/h3-8,10H,9H2,1-2H3,(H2,18,19,20);1H
InChIKeyYRVGGPATXOFQON-UHFFFAOYSA-N
XLogP4.69
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.20
LogP ≤ 54.69
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-bromo-2-fluorophenyl)methyl]-3-tert-butyl-2-methylguanidine
CID 111547191
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111566702
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548459
1-[(5-bromo-2-methoxyphenyl)methyl]-3-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111382386
1-[3-(4-bromo-2-fluorophenyl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111792013
5-bromo-2-fluoro-N-(1-thiophen-2-ylethyl)benzamide
CID 43397649
1-[(4-bromo-2-fluorophenyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111547979
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111977505
1-[(4-bromo-2-chlorophenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125524
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111638544
1-[(5-bromo-2-methoxyphenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948881
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 111331024

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111977410) is 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(Br)cc1F)NC(C)c1cccs1.I.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is YRVGGPATXOFQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3S.HI/c1-10(14-4-3-7-21-14)20-15(18-2)19-9-11-5-6-12(16)8-13(11)17;/h3-8,10H,9H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 498.20 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111977410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).