1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C15H22IN5OS — CID 111602077

IUPAC1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C)n1)NCCSc1ccccc1.I
InChIInChI=1S/C15H21N5OS.HI/c1-3-16-15(18-11-14-19-12(2)21-20-14)17-9-10-22-13-7-5-4-6-8-13;/h4-8H,3,9-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyJHRPDLIXJURPFJ-UHFFFAOYSA-N
MW447.35 g/mol
LogP2.84
Rot. Bonds7

About 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111602077) has the molecular formula C15H22IN5OS and a molecular weight of 447.35 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111602077
Molecular FormulaC15H22IN5OS
Molecular Weight447.35 g/mol
Exact Mass447.06
IUPAC Name1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1noc(C)n1)NCCSc1ccccc1.I
InChIInChI=1S/C15H21N5OS.HI/c1-3-16-15(18-11-14-19-12(2)21-20-14)17-9-10-22-13-7-5-4-6-8-13;/h4-8H,3,9-11H2,1-2H3,(H2,16,17,18);1H
InChIKeyJHRPDLIXJURPFJ-UHFFFAOYSA-N
XLogP2.84
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.35
LogP ≤ 52.84
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-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111602043
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111986260
1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602121
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109417113
1-(2,3-diphenylpropyl)-3-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 109389420
1-ethyl-3-(3-methylbutyl)-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111602340
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111601839
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111986772
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601939
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373744

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111602077) is 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1noc(C)n1)NCCSc1ccccc1.I.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is JHRPDLIXJURPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5OS.HI/c1-3-16-15(18-11-14-19-12(2)21-20-14)17-9-10-22-13-7-5-4-6-8-13;/h4-8H,3,9-11H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 447.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111602077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).