1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C15H18BrFIN3S — CID 111941276

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1cc(Br)ccc1F.I
InChIInChI=1S/C15H17BrFN3S.HI/c1-2-18-15(19-8-11-5-6-21-10-11)20-9-12-7-13(16)3-4-14(12)17;/h3-7,10H,2,8-9H2,1H3,(H2,18,19,20);1H
InChIKeyGZPAYPZBZUBQHN-UHFFFAOYSA-N
MW498.20 g/mol
LogP4.52
Rot. Bonds5

About 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111941276) has the molecular formula C15H18BrFIN3S and a molecular weight of 498.20 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111941276
Molecular FormulaC15H18BrFIN3S
Molecular Weight498.20 g/mol
Exact Mass496.94
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1cc(Br)ccc1F.I
InChIInChI=1S/C15H17BrFN3S.HI/c1-2-18-15(19-8-11-5-6-21-10-11)20-9-12-7-13(16)3-4-14(12)17;/h3-7,10H,2,8-9H2,1H3,(H2,18,19,20);1H
InChIKeyGZPAYPZBZUBQHN-UHFFFAOYSA-N
XLogP4.52
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.20
LogP ≤ 54.52
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-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111853428
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111937927
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
2-[2-(5-bromo-2-fluorophenyl)ethyl]-1,3-diethylguanidine
CID 110926886
N-(5-bromo-2-methylphenyl)-2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111940884
1-ethyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940626
1-ethyl-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941006
1-ethyl-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939965
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
2-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850360
1-ethyl-2-(thiophen-3-ylmethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267309

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111941276) is 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1cc(Br)ccc1F.I.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is GZPAYPZBZUBQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3S.HI/c1-2-18-15(19-8-11-5-6-21-10-11)20-9-12-7-13(16)3-4-14(12)17;/h3-7,10H,2,8-9H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 498.20 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111941276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).