1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C15H23F3IN3S — CID 111770132

IUPAC1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCSC.I
InChIInChI=1S/C15H22F3N3S.HI/c1-3-19-14(20-8-5-9-22-2)21-11-12-6-4-7-13(10-12)15(16,17)18;/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyUBEAKNUARMWPJP-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.13
Rot. Bonds7

About 1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111770132) has the molecular formula C15H23F3IN3S and a molecular weight of 461.34 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111770132
Molecular FormulaC15H23F3IN3S
Molecular Weight461.34 g/mol
Exact Mass461.06
IUPAC Name1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCSC.I
InChIInChI=1S/C15H22F3N3S.HI/c1-3-19-14(20-8-5-9-22-2)21-11-12-6-4-7-13(10-12)15(16,17)18;/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H2,19,20,21);1H
InChIKeyUBEAKNUARMWPJP-UHFFFAOYSA-N
XLogP4.13
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.13
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268106
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111267166
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626165
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111770125
1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111147967
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268481
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267854
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267803

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111770132) is 1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCSC.I.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UBEAKNUARMWPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3S.HI/c1-3-19-14(20-8-5-9-22-2)21-11-12-6-4-7-13(10-12)15(16,17)18;/h4,6-7,10H,3,5,8-9,11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 461.34 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111770132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).