1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide

C20H28FIN4S — CID 111638269

IUPAC1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1csc(CC)n1.I
InChIInChI=1S/C20H27FN4S.HI/c1-3-18-25-17(13-26-18)8-11-23-19(22-4-2)24-14-20(9-10-20)15-6-5-7-16(21)12-15;/h5-7,12-13H,3-4,8-11,14H2,1-2H3,(H2,22,23,24);1H
InChIKeyQQXQLGQNWAJCQG-UHFFFAOYSA-N
MW502.44 g/mol
LogP4.29
Rot. Bonds8

About 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111638269) has the molecular formula C20H28FIN4S and a molecular weight of 502.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID111638269
Molecular FormulaC20H28FIN4S
Molecular Weight502.44 g/mol
Exact Mass502.11
IUPAC Name1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1csc(CC)n1.I
InChIInChI=1S/C20H27FN4S.HI/c1-3-18-25-17(13-26-18)8-11-23-19(22-4-2)24-14-20(9-10-20)15-6-5-7-16(21)12-15;/h5-7,12-13H,3-4,8-11,14H2,1-2H3,(H2,22,23,24);1H
InChIKeyQQXQLGQNWAJCQG-UHFFFAOYSA-N
XLogP4.29
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111638875
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350795
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111639137
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111639072
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638709
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine
CID 111638710
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111638861
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111639456
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
N-[2-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 111638716
3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111639070

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 111638269) is 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(F)c2)CC1)NCCc1csc(CC)n1.I.
What is the InChIKey of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is QQXQLGQNWAJCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4S.HI/c1-3-18-25-17(13-26-18)8-11-23-19(22-4-2)24-14-20(9-10-20)15-6-5-7-16(21)12-15;/h5-7,12-13H,3-4,8-11,14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111638269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).