1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C19H29FIN5S — CID 111951074

IUPAC1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCSCc1ccccc1F.I
InChIInChI=1S/C19H28FN5S.HI/c1-5-21-19(23-12-17-14(2)24-25(4)15(17)3)22-10-11-26-13-16-8-6-7-9-18(16)20;/h6-9H,5,10-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyVYNYGUVDVMHTPU-UHFFFAOYSA-N
MW505.45 g/mol
LogP3.78
Rot. Bonds8

About 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111951074) has the molecular formula C19H29FIN5S and a molecular weight of 505.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111951074
Molecular FormulaC19H29FIN5S
Molecular Weight505.45 g/mol
Exact Mass505.12
IUPAC Name1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCCSCc1ccccc1F.I
InChIInChI=1S/C19H28FN5S.HI/c1-5-21-19(23-12-17-14(2)24-25(4)15(17)3)22-10-11-26-13-16-8-6-7-9-18(16)20;/h6-9H,5,10-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyVYNYGUVDVMHTPU-UHFFFAOYSA-N
XLogP3.78
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 46673381
1-ethyl-3-(2-methylsulfanylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111785408
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952034
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-ethyl-3-[3-(2-fluoro-N-methylanilino)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952035
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111786231
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111782039
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
N-[2-[[N-ethyl-N'-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111952156
1-ethyl-3-(pyridin-2-ylmethyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111547549
1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616890
1-ethyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950679

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111951074) is 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCCSCc1ccccc1F.I.
What is the InChIKey of 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is VYNYGUVDVMHTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5S.HI/c1-5-21-19(23-12-17-14(2)24-25(4)15(17)3)22-10-11-26-13-16-8-6-7-9-18(16)20;/h6-9H,5,10-13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 505.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111951074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).