1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

C15H19F4N3S — CID 111890085

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H19F4N3S/c1-3-7-23-8-6-21-14(20-2)22-10-11-4-5-12(16)9-13(11)15(17,18)19/h3-5,9H,1,6-8,10H2,2H3,(H2,20,21,22)
InChIKeyVSZQPQCVIRIDGR-UHFFFAOYSA-N
MW349.40 g/mol
LogP3.43
Rot. Bonds7

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (PubChem CID 111890085) has the molecular formula C15H19F4N3S and a molecular weight of 349.40 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
PubChem CID111890085
Molecular FormulaC15H19F4N3S
Molecular Weight349.40 g/mol
Exact Mass349.12
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
SMILESC=CCSCCN/C(=N\C)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C15H19F4N3S/c1-3-7-23-8-6-21-14(20-2)22-10-11-4-5-12(16)9-13(11)15(17,18)19/h3-5,9H,1,6-8,10H2,2H3,(H2,20,21,22)
InChIKeyVSZQPQCVIRIDGR-UHFFFAOYSA-N
XLogP3.43
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 53.43
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

1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
2-methyl-1-(2-prop-2-enylsulfanylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267383
1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889979
1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889247
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111175071
N-tert-butyl-2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383052
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349182
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111890195
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258585

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine (CID 111890085) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is C=CCSCCN/C(=N\C)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
The InChIKey is VSZQPQCVIRIDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F4N3S/c1-3-7-23-8-6-21-14(20-2)22-10-11-4-5-12(16)9-13(11)15(17,18)19/h3-5,9H,1,6-8,10H2,2H3,(H2,20,21,22).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine has a molecular weight of 349.40 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine is sourced from PubChem (CID 111890085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).