1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide

C17H26FIN6S — CID 111311087

IUPAC1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C17H25FN6S.HI/c1-3-19-17(21-12-16-23-22-13-24(16)4-2)20-10-5-11-25-15-8-6-14(18)7-9-15;/h6-9,13H,3-5,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyXSIWNWNIZQJGLF-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.29
Rot. Bonds9

About 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide

1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide (PubChem CID 111311087) has the molecular formula C17H26FIN6S and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
PubChem CID111311087
Molecular FormulaC17H26FIN6S
Molecular Weight492.41 g/mol
Exact Mass492.10
IUPAC Name1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nncn1CC)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C17H25FN6S.HI/c1-3-19-17(21-12-16-23-22-13-24(16)4-2)20-10-5-11-25-15-8-6-14(18)7-9-15;/h6-9,13H,3-5,10-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyXSIWNWNIZQJGLF-UHFFFAOYSA-N
XLogP3.29
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111372128
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311086
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 110937924
1-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111311530
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967423
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111311567
4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide
CID 111310932
1-(4-cyclopentylbutyl)-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111608735
1-(3-ethoxypropyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111515150
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111005975
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111196589

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide (CID 111311087) is 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1CC)NCCCSc1ccc(F)cc1.I.
What is the InChIKey of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
The InChIKey is XSIWNWNIZQJGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN6S.HI/c1-3-19-17(21-12-16-23-22-13-24(16)4-2)20-10-5-11-25-15-8-6-14(18)7-9-15;/h6-9,13H,3-5,10-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide?
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111311087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).