1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C16H25FIN3S — CID 111230238

IUPAC1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCC/N=C(\NCC)NCCc1ccc(F)cc1.I
InChIInChI=1S/C16H24FN3S.HI/c1-3-12-21-13-11-20-16(18-4-2)19-10-9-14-5-7-15(17)8-6-14;/h3,5-8H,1,4,9-13H2,2H3,(H2,18,19,20);1H
InChIKeyBSDIOFTZWAGYRD-UHFFFAOYSA-N
MW437.37 g/mol
LogP3.46
Rot. Bonds9

About 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111230238) has the molecular formula C16H25FIN3S and a molecular weight of 437.37 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111230238
Molecular FormulaC16H25FIN3S
Molecular Weight437.37 g/mol
Exact Mass437.08
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCC/N=C(\NCC)NCCc1ccc(F)cc1.I
InChIInChI=1S/C16H24FN3S.HI/c1-3-12-21-13-11-20-16(18-4-2)19-10-9-14-5-7-15(17)8-6-14;/h3,5-8H,1,4,9-13H2,2H3,(H2,18,19,20);1H
InChIKeyBSDIOFTZWAGYRD-UHFFFAOYSA-N
XLogP3.46
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.46
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111230766
3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668175
1-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111229398
1,3-diethyl-2-[2-(4-fluorophenyl)ethyl]guanidine
CID 110924914
1-ethyl-3-(2-prop-2-enylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 111227718
1-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230673
2-[2-(2-butoxyethoxy)ethyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111499400
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111230209
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111228988
ethyl 4-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]butanoate;hydroiodide
CID 111230244
2-[[4-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine
CID 111229063
N-[2-[[ethylamino-(prop-2-enylamino)methylidene]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 136925711

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111230238) is 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCC/N=C(\NCC)NCCc1ccc(F)cc1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is BSDIOFTZWAGYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S.HI/c1-3-12-21-13-11-20-16(18-4-2)19-10-9-14-5-7-15(17)8-6-14;/h3,5-8H,1,4,9-13H2,2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 437.37 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111230238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).