1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide

C18H29FIN3O2S — CID 109444884

IUPAC1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide
SMILESCCCC1CC1N/C(=N/Cc1cc(F)ccc1CS(C)(=O)=O)NCC.I
InChIInChI=1S/C18H28FN3O2S.HI/c1-4-6-13-10-17(13)22-18(20-5-2)21-11-15-9-16(19)8-7-14(15)12-25(3,23)24;/h7-9,13,17H,4-6,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyCYVHFHCRKLQPEI-UHFFFAOYSA-N
MW497.42 g/mol
LogP3.23
Rot. Bonds8

About 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide

1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide (PubChem CID 109444884) has the molecular formula C18H29FIN3O2S and a molecular weight of 497.42 g/mol. Its IUPAC name is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide
PubChem CID109444884
Molecular FormulaC18H29FIN3O2S
Molecular Weight497.42 g/mol
Exact Mass497.10
IUPAC Name1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide
SMILESCCCC1CC1N/C(=N/Cc1cc(F)ccc1CS(C)(=O)=O)NCC.I
InChIInChI=1S/C18H28FN3O2S.HI/c1-4-6-13-10-17(13)22-18(20-5-2)21-11-15-9-16(19)8-7-14(15)12-25(3,23)24;/h7-9,13,17H,4-6,10-12H2,1-3H3,(H2,20,21,22);1H
InChIKeyCYVHFHCRKLQPEI-UHFFFAOYSA-N
XLogP3.23
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 53.23
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-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(2-propylcyclopropyl)guanidine;hydroiodide
CID 109444718
1-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445476
1-[2-(tert-butylamino)ethyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109444594
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-hydroxycyclohexyl)methyl]guanidine;hydroiodide
CID 109446622
1-[3-(dipropylamino)propyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446086
1-[(1-cyclopropylcyclobutyl)methyl]-3-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109446290
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 109444584
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-methylsulfanylpropyl)guanidine
CID 109445479
3-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,2,2-trimethylpropanamide;hydroiodide
CID 109446038
N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109445821
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445552
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[2-(2,4,6-trimethylphenyl)ethyl]guanidine;hydroiodide
CID 109446526

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide (CID 109444884) is 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide is CCCC1CC1N/C(=N/Cc1cc(F)ccc1CS(C)(=O)=O)NCC.I.
What is the InChIKey of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide?
The InChIKey is CYVHFHCRKLQPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2S.HI/c1-4-6-13-10-17(13)22-18(20-5-2)21-11-15-9-16(19)8-7-14(15)12-25(3,23)24;/h7-9,13,17H,4-6,10-12H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide?
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide has a molecular weight of 497.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-(2-propylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 109444884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).