1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

C16H24F2N4OS — CID 111921491

IUPAC1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C16H24F2N4OS/c1-19-16(20-8-10-24-2)21-12-7-9-22(11-12)13-5-3-4-6-14(13)23-15(17)18/h3-6,12,15H,7-11H2,1-2H3,(H2,19,20,21)
InChIKeyXRFCDHGXISVGKI-UHFFFAOYSA-N
MW358.46 g/mol
LogP2.39
Rot. Bonds7

About 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine

1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (PubChem CID 111921491) has the molecular formula C16H24F2N4OS and a molecular weight of 358.46 g/mol. Its IUPAC name is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
PubChem CID111921491
Molecular FormulaC16H24F2N4OS
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Name1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSC)NC1CCN(c2ccccc2OC(F)F)C1
InChIInChI=1S/C16H24F2N4OS/c1-19-16(20-8-10-24-2)21-12-7-9-22(11-12)13-5-3-4-6-14(13)23-15(17)18/h3-6,12,15H,7-11H2,1-2H3,(H2,19,20,21)
InChIKeyXRFCDHGXISVGKI-UHFFFAOYSA-N
XLogP2.39
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 52.39
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'}

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Related Compounds

N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111921921
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111921686
N-[2-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111922035
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111921828
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111921724
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 111921332
methyl 6-[[N-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111921914
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111921927
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111922129
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111921319
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111921473
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111921837

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The IUPAC name of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine (CID 111921491) is 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The canonical SMILES for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is C/N=C(\NCCSC)NC1CCN(c2ccccc2OC(F)F)C1.
What is the InChIKey of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
The InChIKey is XRFCDHGXISVGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N4OS/c1-19-16(20-8-10-24-2)21-12-7-9-22(11-12)13-5-3-4-6-14(13)23-15(17)18/h3-6,12,15H,7-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine?
1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine has a molecular weight of 358.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(difluoromethoxy)phenyl]pyrrolidin-3-yl]-2-methyl-3-(2-methylsulfanylethyl)guanidine is sourced from PubChem (CID 111921491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).