1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine

C18H28FN3O2S — CID 109446199

IUPAC1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC1(C)CCCC1
InChIInChI=1S/C18H28FN3O2S/c1-18(8-4-5-9-18)13-22-17(20-2)21-11-15-10-16(19)7-6-14(15)12-25(3,23)24/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyRITSZFSDPUDCNM-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.62
Rot. Bonds6

About 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine (PubChem CID 109446199) has the molecular formula C18H28FN3O2S and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine
PubChem CID109446199
Molecular FormulaC18H28FN3O2S
Molecular Weight369.51 g/mol
Exact Mass369.19
IUPAC Name1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine
SMILESC/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC1(C)CCCC1
InChIInChI=1S/C18H28FN3O2S/c1-18(8-4-5-9-18)13-22-17(20-2)21-11-15-10-16(19)7-6-14(15)12-25(3,23)24/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyRITSZFSDPUDCNM-UHFFFAOYSA-N
XLogP2.62
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.62
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'}

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Related Compounds

1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2,3-dimethylguanidine
CID 111824654
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444748
1-(2,2-difluoroethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445366
1-cyclopropyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 111824714
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 109446447
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 109445372
1-(3,3-dimethylbutyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445696
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-hexyl-2-methylguanidine
CID 109446005
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109445645
1-(2,2-dicyclopropylethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109445672
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 109445125
1-(2-ethoxyethyl)-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 109446207

Frequently Asked Questions

What is the IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine?
The IUPAC name of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine (CID 109446199) is 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine.
What is the SMILES notation for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine?
The canonical SMILES for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine is C/N=C(/NCc1cc(F)ccc1CS(C)(=O)=O)NCC1(C)CCCC1.
What is the InChIKey of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine?
The InChIKey is RITSZFSDPUDCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2S/c1-18(8-4-5-9-18)13-22-17(20-2)21-11-15-10-16(19)7-6-14(15)12-25(3,23)24/h6-7,10H,4-5,8-9,11-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine?
1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine has a molecular weight of 369.51 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methyl-3-[(1-methylcyclopentyl)methyl]guanidine is sourced from PubChem (CID 109446199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).