1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

C17H24FN3S — CID 111639544

IUPAC1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C17H24FN3S/c1-3-10-22-11-9-20-16(19-2)21-13-17(7-8-17)14-5-4-6-15(18)12-14/h3-6,12H,1,7-11,13H2,2H3,(H2,19,20,21)
InChIKeyZAGNTALRILFZAY-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.94
Rot. Bonds8

About 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111639544) has the molecular formula C17H24FN3S and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111639544
Molecular FormulaC17H24FN3S
Molecular Weight321.47 g/mol
Exact Mass321.17
IUPAC Name1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCC1(c2cccc(F)c2)CC1
InChIInChI=1S/C17H24FN3S/c1-3-10-22-11-9-20-16(19-2)21-13-17(7-8-17)14-5-4-6-15(18)12-14/h3-6,12H,1,7-11,13H2,2H3,(H2,19,20,21)
InChIKeyZAGNTALRILFZAY-UHFFFAOYSA-N
XLogP2.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111857001
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-prop-2-ynylguanidine
CID 111638794
methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111639230
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111638131
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111638975
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111225762
1-[2-(benzenesulfonyl)ethyl]-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638808
N-[2-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111638942
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111639414
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine
CID 111638310

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 111639544) is 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N\C)NCC1(c2cccc(F)c2)CC1.
What is the InChIKey of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is ZAGNTALRILFZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3S/c1-3-10-22-11-9-20-16(19-2)21-13-17(7-8-17)14-5-4-6-15(18)12-14/h3-6,12H,1,7-11,13H2,2H3,(H2,19,20,21).
What are the key properties of 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 321.47 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111639544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).