1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine

C16H23F2N3S — CID 111530055

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCCc1c(F)cccc1F)NC1CCC(SC)C1
InChIInChI=1S/C16H23F2N3S/c1-19-16(21-11-6-7-12(10-11)22-2)20-9-8-13-14(17)4-3-5-15(13)18/h3-5,11-12H,6-10H2,1-2H3,(H2,19,20,21)
InChIKeyMBLAIQOUTBEQCX-UHFFFAOYSA-N
MW327.44 g/mol
LogP2.96
Rot. Bonds5

About 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine

1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111530055) has the molecular formula C16H23F2N3S and a molecular weight of 327.44 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111530055
Molecular FormulaC16H23F2N3S
Molecular Weight327.44 g/mol
Exact Mass327.16
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESC/N=C(\NCCc1c(F)cccc1F)NC1CCC(SC)C1
InChIInChI=1S/C16H23F2N3S/c1-19-16(21-11-6-7-12(10-11)22-2)20-9-8-13-14(17)4-3-5-15(13)18/h3-5,11-12H,6-10H2,1-2H3,(H2,19,20,21)
InChIKeyMBLAIQOUTBEQCX-UHFFFAOYSA-N
XLogP2.96
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529102
1-[2-(2,4-dimethylphenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530124
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111529894
4-methoxy-N-[2-[[N'-methyl-N-(3-methylsulfanylcyclopentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111528139
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529133
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529032
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528677
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-methylsulfonylethyl)guanidine
CID 111528515
2-methyl-1-(3-methylsulfanylcyclopentyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111530274
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111527920
2-methyl-1-[3-(4-methylphenoxy)propyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530798
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111530055) is 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine is C/N=C(\NCCc1c(F)cccc1F)NC1CCC(SC)C1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is MBLAIQOUTBEQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3S/c1-19-16(21-11-6-7-12(10-11)22-2)20-9-8-13-14(17)4-3-5-15(13)18/h3-5,11-12H,6-10H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine?
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 327.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111530055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).