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

C15H18F2IN3S — CID 111258740

IUPAC1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc(F)c1)NCc1cccs1.I
InChIInChI=1S/C15H17F2N3S.HI/c1-18-15(20-10-14-3-2-6-21-14)19-5-4-11-7-12(16)9-13(17)8-11;/h2-3,6-9H,4-5,10H2,1H3,(H2,18,19,20);1H
InChIKeySIIQALYFQJUJHU-UHFFFAOYSA-N
MW437.30 g/mol
LogP3.55
Rot. Bonds5

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

1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111258740) has the molecular formula C15H18F2IN3S and a molecular weight of 437.30 g/mol. Its IUPAC name is 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111258740
Molecular FormulaC15H18F2IN3S
Molecular Weight437.30 g/mol
Exact Mass437.02
IUPAC Name1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1cc(F)cc(F)c1)NCc1cccs1.I
InChIInChI=1S/C15H17F2N3S.HI/c1-18-15(20-10-14-3-2-6-21-14)19-5-4-11-7-12(16)9-13(17)8-11;/h2-3,6-9H,4-5,10H2,1H3,(H2,18,19,20);1H
InChIKeySIIQALYFQJUJHU-UHFFFAOYSA-N
XLogP3.55
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 53.55
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-[2-(3-fluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260298
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257665
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111213089
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258497
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783470
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111245595
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
2-methyl-1-(2-pyridin-2-ylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111191177
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284185
2-methyl-1-(2-thiophen-2-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295714
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111266089

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111258740) is 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCc1cc(F)cc(F)c1)NCc1cccs1.I.
What is the InChIKey of 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is SIIQALYFQJUJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3S.HI/c1-18-15(20-10-14-3-2-6-21-14)19-5-4-11-7-12(16)9-13(17)8-11;/h2-3,6-9H,4-5,10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 437.30 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-difluorophenyl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111258740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).