1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine

C17H22FN3S — CID 111703249

IUPAC1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(C)c1ccsc1
InChIInChI=1S/C17H22FN3S/c1-3-19-17(20-10-13(2)15-8-9-22-12-15)21-11-14-4-6-16(18)7-5-14/h4-9,12-13H,3,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyVKVKRPMUAINUOT-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.75
Rot. Bonds6

About 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine

1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111703249) has the molecular formula C17H22FN3S and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111703249
Molecular FormulaC17H22FN3S
Molecular Weight319.45 g/mol
Exact Mass319.15
IUPAC Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCC(C)c1ccsc1
InChIInChI=1S/C17H22FN3S/c1-3-19-17(20-10-13(2)15-8-9-22-12-15)21-11-14-4-6-16(18)7-5-14/h4-9,12-13H,3,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyVKVKRPMUAINUOT-UHFFFAOYSA-N
XLogP3.75
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.75
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

2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703527
1-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704578
N-butan-2-yl-4-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide
CID 111704074
2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704063
2-[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 111704391
1-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703796
1-ethyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111702778
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111990686
1-[(4-fluorophenyl)methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704746
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704639
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704892
N-ethyl-3-[[[ethylamino-(2-thiophen-3-ylpropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111704127

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine (CID 111703249) is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCC(C)c1ccsc1.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is VKVKRPMUAINUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3S/c1-3-19-17(20-10-13(2)15-8-9-22-12-15)21-11-14-4-6-16(18)7-5-14/h4-9,12-13H,3,10-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine?
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 319.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111703249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).