1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C18H28IN5S — CID 111288832

IUPAC1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCSc1ccccc1)NCCCn1cccn1.I
InChIInChI=1S/C18H27N5S.HI/c1-2-19-18(20-11-6-14-23-15-7-13-22-23)21-12-8-16-24-17-9-4-3-5-10-17;/h3-5,7,9-10,13,15H,2,6,8,11-12,14,16H2,1H3,(H2,19,20,21);1H
InChIKeyFHLBLEWYEAVHKG-UHFFFAOYSA-N
MW473.43 g/mol
LogP3.63
Rot. Bonds10

About 1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111288832) has the molecular formula C18H28IN5S and a molecular weight of 473.43 g/mol. Its IUPAC name is 1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111288832
Molecular FormulaC18H28IN5S
Molecular Weight473.43 g/mol
Exact Mass473.11
IUPAC Name1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCSc1ccccc1)NCCCn1cccn1.I
InChIInChI=1S/C18H27N5S.HI/c1-2-19-18(20-11-6-14-23-15-7-13-22-23)21-12-8-16-24-17-9-4-3-5-10-17;/h3-5,7,9-10,13,15H,2,6,8,11-12,14,16H2,1H3,(H2,19,20,21);1H
InChIKeyFHLBLEWYEAVHKG-UHFFFAOYSA-N
XLogP3.63
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.43
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(4-fluorophenyl)sulfanylethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111567424
1-ethyl-3-(3-phenylpropyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111200019
1-(3-anilinopropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904869
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906736
1-(3-ethoxypropyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111223468
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-[2-(furan-2-yl)ethyl]-3-(2-phenylsulfanylethyl)-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111842179
1-(2-ethoxyethyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111288824
1-ethyl-2-[3-(4-fluorophenoxy)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111903988
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-(4-ethoxybutyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111905649

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111288832) is 1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCSc1ccccc1)NCCCn1cccn1.I.
What is the InChIKey of 1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is FHLBLEWYEAVHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S.HI/c1-2-19-18(20-11-6-14-23-15-7-13-22-23)21-12-8-16-24-17-9-4-3-5-10-17;/h3-5,7,9-10,13,15H,2,6,8,11-12,14,16H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 473.43 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-phenylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111288832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).