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

C15H18BrFIN3S — CID 111231518

IUPAC1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1ccc(Br)s1.I
InChIInChI=1S/C15H17BrFN3S.HI/c1-2-18-15(20-10-13-7-8-14(16)21-13)19-9-11-3-5-12(17)6-4-11;/h3-8H,2,9-10H2,1H3,(H2,18,19,20);1H
InChIKeyLFCHFZRALJXEPS-UHFFFAOYSA-N
MW498.20 g/mol
LogP4.52
Rot. Bonds5

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

1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111231518) has the molecular formula C15H18BrFIN3S and a molecular weight of 498.20 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111231518
Molecular FormulaC15H18BrFIN3S
Molecular Weight498.20 g/mol
Exact Mass496.94
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1ccc(Br)s1.I
InChIInChI=1S/C15H17BrFN3S.HI/c1-2-18-15(20-10-13-7-8-14(16)21-13)19-9-11-3-5-12(17)6-4-11;/h3-8H,2,9-10H2,1H3,(H2,18,19,20);1H
InChIKeyLFCHFZRALJXEPS-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

2-(1,3-benzodioxol-5-ylmethyl)-1-[(5-bromothiophen-2-yl)methyl]-3-ethylguanidine
CID 111844277
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111245284
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412647
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412648
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183329
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232284
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898154
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111231992
5-[[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908312
1-tert-butyl-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 110965859

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide (CID 111231518) is 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)cc1)NCc1ccc(Br)s1.I.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is LFCHFZRALJXEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3S.HI/c1-2-18-15(20-10-13-7-8-14(16)21-13)19-9-11-3-5-12(17)6-4-11;/h3-8H,2,9-10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide?
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]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-bromothiophen-2-yl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111231518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).