1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H25FIN3O2S — CID 111230352

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(CS(C)(=O)=O)cc1.I
InChIInChI=1S/C19H24FN3O2S.HI/c1-21-19(22-12-11-15-7-9-18(20)10-8-15)23-13-16-3-5-17(6-4-16)14-26(2,24)25;/h3-10H,11-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyKUIKKQXJOKRDOZ-UHFFFAOYSA-N
MW505.40 g/mol
LogP2.90
Rot. Bonds7

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111230352) has the molecular formula C19H25FIN3O2S and a molecular weight of 505.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111230352
Molecular FormulaC19H25FIN3O2S
Molecular Weight505.40 g/mol
Exact Mass505.07
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(CS(C)(=O)=O)cc1.I
InChIInChI=1S/C19H24FN3O2S.HI/c1-21-19(22-12-11-15-7-9-18(20)10-8-15)23-13-16-3-5-17(6-4-16)14-26(2,24)25;/h3-10H,11-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyKUIKKQXJOKRDOZ-UHFFFAOYSA-N
XLogP2.90
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 52.90
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-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[(4-fluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111233396
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111361845
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229219
1-[(4-fluorophenyl)methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111231619
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine;hydroiodide
CID 111386036
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111882479
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111678226
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111230626
methyl 4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzoate
CID 111162223
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-nonylguanidine
CID 111386037
N-ethyl-4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111228691

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111230352) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(F)cc1)NCc1ccc(CS(C)(=O)=O)cc1.I.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KUIKKQXJOKRDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O2S.HI/c1-21-19(22-12-11-15-7-9-18(20)10-8-15)23-13-16-3-5-17(6-4-16)14-26(2,24)25;/h3-10H,11-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111230352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).