1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

C17H21F2N3S — CID 111566719

IUPAC1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCc1cccc(F)c1F
InChIInChI=1S/C17H21F2N3S/c1-3-20-17(22-11-14-8-7-12(2)23-14)21-10-9-13-5-4-6-15(18)16(13)19/h4-8H,3,9-11H2,1-2H3,(H2,20,21,22)
InChIKeyUWLLUAIDZJLHBS-UHFFFAOYSA-N
MW337.44 g/mol
LogP3.63
Rot. Bonds6

About 1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine

1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111566719) has the molecular formula C17H21F2N3S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111566719
Molecular FormulaC17H21F2N3S
Molecular Weight337.44 g/mol
Exact Mass337.14
IUPAC Name1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCc1cccc(F)c1F
InChIInChI=1S/C17H21F2N3S/c1-3-20-17(22-11-14-8-7-12(2)23-14)21-10-9-13-5-4-6-15(18)16(13)19/h4-8H,3,9-11H2,1-2H3,(H2,20,21,22)
InChIKeyUWLLUAIDZJLHBS-UHFFFAOYSA-N
XLogP3.63
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 53.63
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'}

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Related Compounds

1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111361457
1-ethyl-3-[2-(2-fluorophenyl)sulfonylethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111578273
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194293
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111999457
1-ethyl-3-(3-methylbutyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110979472
2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111566788
1-(2-cyclopropylethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111604695
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898979
3-[2-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631884
2-benzyl-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 110954236
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898340
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111665158

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111566719) is 1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)s1)NCCc1cccc(F)c1F.
What is the InChIKey of 1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is UWLLUAIDZJLHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N3S/c1-3-20-17(22-11-14-8-7-12(2)23-14)21-10-9-13-5-4-6-15(18)16(13)19/h4-8H,3,9-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 337.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-difluorophenyl)ethyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111566719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).