1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

C18H25F3IN3S — CID 136926456

IUPAC1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCC#Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C18H24F3N3S.HI/c1-3-22-17(23-12-4-5-14-25-2)24-13-6-7-15-8-10-16(11-9-15)18(19,20)21;/h8-11H,3-5,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyREURDPJJXULUGV-UHFFFAOYSA-N
MW499.38 g/mol
LogP4.37
Rot. Bonds7

About 1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 136926456) has the molecular formula C18H25F3IN3S and a molecular weight of 499.38 g/mol. Its IUPAC name is 1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
PubChem CID136926456
Molecular FormulaC18H25F3IN3S
Molecular Weight499.38 g/mol
Exact Mass499.08
IUPAC Name1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCSC)NCC#Cc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C18H24F3N3S.HI/c1-3-22-17(23-12-4-5-14-25-2)24-13-6-7-15-8-10-16(11-9-15)18(19,20)21;/h8-11H,3-5,12-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyREURDPJJXULUGV-UHFFFAOYSA-N
XLogP4.37
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.38
LogP ≤ 54.37
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111626432
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 109431415
1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136926175
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
2-(3-ethoxypropyl)-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136921229
1-ethyl-3-prop-2-ynyl-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 136921127
1-ethyl-2-(2-pyrrol-1-ylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136900600
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 136922293
4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111629167
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 109416848
1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111770132
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine
CID 111627218

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 136926456) is 1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is CCN/C(=N\CCCCSC)NCC#Cc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The InChIKey is REURDPJJXULUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3S.HI/c1-3-22-17(23-12-4-5-14-25-2)24-13-6-7-15-8-10-16(11-9-15)18(19,20)21;/h8-11H,3-5,12-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 499.38 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 136926456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).