1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

C16H20F2IN3S — CID 111965626

IUPAC1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCc1cc(F)ccc1F.I
InChIInChI=1S/C16H19F2N3S.HI/c1-2-19-16(21-11-14-4-3-9-22-14)20-8-7-12-10-13(17)5-6-15(12)18;/h3-6,9-10H,2,7-8,11H2,1H3,(H2,19,20,21);1H
InChIKeyWAXURDHXWFHJQE-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.94
Rot. Bonds6

About 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide

1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111965626) has the molecular formula C16H20F2IN3S and a molecular weight of 451.32 g/mol. Its IUPAC name is 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111965626
Molecular FormulaC16H20F2IN3S
Molecular Weight451.32 g/mol
Exact Mass451.04
IUPAC Name1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCc1cc(F)ccc1F.I
InChIInChI=1S/C16H19F2N3S.HI/c1-2-19-16(21-11-14-4-3-9-22-14)20-8-7-12-10-13(17)5-6-15(12)18;/h3-6,9-10H,2,7-8,11H2,1H3,(H2,19,20,21);1H
InChIKeyWAXURDHXWFHJQE-UHFFFAOYSA-N
XLogP3.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.94
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-[2-(2-methoxyphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260214
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111965389
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111965720
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111965619
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257486
N-[2-(2,5-difluorophenyl)ethyl]-2-thiophen-2-ylacetamide
CID 110788173
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
2-[[[2-(2,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111965774
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
2-[2-(2,5-difluorophenyl)ethyl]-1,3-diethylguanidine
CID 111573052

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111965626) is 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)NCCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is WAXURDHXWFHJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3S.HI/c1-2-19-16(21-11-14-4-3-9-22-14)20-8-7-12-10-13(17)5-6-15(12)18;/h3-6,9-10H,2,7-8,11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 451.32 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-difluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111965626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).