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

C17H26IN5OS — CID 111554260

IUPAC2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C17H25N5OS.HI/c1-13(2)16-21-15(23-22-16)9-10-19-17(18-3)20-11-12-24-14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyODQUCGOCSAJUAV-UHFFFAOYSA-N
MW475.40 g/mol
LogP3.31
Rot. Bonds8

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

2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111554260) has the molecular formula C17H26IN5OS and a molecular weight of 475.40 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111554260
Molecular FormulaC17H26IN5OS
Molecular Weight475.40 g/mol
Exact Mass475.09
IUPAC Name2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C17H25N5OS.HI/c1-13(2)16-21-15(23-22-16)9-10-19-17(18-3)20-11-12-24-14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyODQUCGOCSAJUAV-UHFFFAOYSA-N
XLogP3.31
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 53.31
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

2-methyl-1-(2-phenylsulfanylethyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111372550
1-(3,3-diphenylpropyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554623
2-methyl-1-(2-methylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554617
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554330
1-(2-methoxyethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554184
1-(2,3-diphenylpropyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 109389298
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111554088
2-methyl-1-(4-phenylbutan-2-yl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111781487
2-methyl-1-(3-phenylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111198454
1-(furan-2-ylmethyl)-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111111951
2-methyl-1-(2-methyl-3-phenylmethoxypropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554276
1-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-2-methyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981792

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111554260) is 2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCSc1ccccc1)NCCc1nc(C(C)C)no1.I.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is ODQUCGOCSAJUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS.HI/c1-13(2)16-21-15(23-22-16)9-10-19-17(18-3)20-11-12-24-14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 475.40 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylsulfanylethyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111554260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).