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

C14H28IN5OS — CID 111611735

IUPAC1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCCc1nc(C)no1.I
InChIInChI=1S/C14H27N5OS.HI/c1-6-15-13(17-10-14(3,4)21-5)16-9-7-8-12-18-11(2)19-20-12;/h6-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyFQCNVVIVZXWTCT-UHFFFAOYSA-N
MW441.38 g/mol
LogP2.63
Rot. Bonds8

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

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111611735) has the molecular formula C14H28IN5OS and a molecular weight of 441.38 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111611735
Molecular FormulaC14H28IN5OS
Molecular Weight441.38 g/mol
Exact Mass441.11
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)SC)NCCCc1nc(C)no1.I
InChIInChI=1S/C14H27N5OS.HI/c1-6-15-13(17-10-14(3,4)21-5)16-9-7-8-12-18-11(2)19-20-12;/h6-10H2,1-5H3,(H2,15,16,17);1H
InChIKeyFQCNVVIVZXWTCT-UHFFFAOYSA-N
XLogP2.63
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 52.63
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-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-methyl-2-phenylpropyl)guanidine
CID 111948475
1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111130319
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111672550
1-ethyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360508
1-ethyl-3-(3-methoxypropyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 110976052
1-ethyl-3-hexyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111160924
1-(3-cyclohexylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111947584
1-(3-cyclopentylpropyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111946951
1-ethyl-2-(2-methoxyethyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 110940791
1-ethyl-2-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 109445256
tert-butyl N-[3-[[N-ethyl-N'-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886649
1-ethyl-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111611727

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111611735) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)SC)NCCCc1nc(C)no1.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is FQCNVVIVZXWTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5OS.HI/c1-6-15-13(17-10-14(3,4)21-5)16-9-7-8-12-18-11(2)19-20-12;/h6-10H2,1-5H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 441.38 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111611735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).