1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine

C17H20FN3S — CID 111941155

IUPAC1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NC1CC1c1ccccc1F
InChIInChI=1S/C17H20FN3S/c1-2-19-17(20-10-12-7-8-22-11-12)21-16-9-14(16)13-5-3-4-6-15(13)18/h3-8,11,14,16H,2,9-10H2,1H3,(H2,19,20,21)
InChIKeyPOFODXAYLTYMSN-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.50
Rot. Bonds5

About 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine

1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111941155) has the molecular formula C17H20FN3S and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111941155
Molecular FormulaC17H20FN3S
Molecular Weight317.43 g/mol
Exact Mass317.14
IUPAC Name1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NC1CC1c1ccccc1F
InChIInChI=1S/C17H20FN3S/c1-2-19-17(20-10-12-7-8-22-11-12)21-16-9-14(16)13-5-3-4-6-15(13)18/h3-8,11,14,16H,2,9-10H2,1H3,(H2,19,20,21)
InChIKeyPOFODXAYLTYMSN-UHFFFAOYSA-N
XLogP3.50
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.50
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)cyclopropyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877779
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893866
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109474139
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707883
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(3-methoxypropyl)guanidine
CID 110976217
2-(2-ethoxyethyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111896762
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413345
2-(4-ethoxybutyl)-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111946038
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405667
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136936
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614790
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111715553

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine (CID 111941155) is 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NC1CC1c1ccccc1F.
What is the InChIKey of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is POFODXAYLTYMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3S/c1-2-19-17(20-10-12-7-8-22-11-12)21-16-9-14(16)13-5-3-4-6-15(13)18/h3-8,11,14,16H,2,9-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine?
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine has a molecular weight of 317.43 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111941155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).