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

C14H28IN5OS — CID 111343832

IUPAC1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C(C)C)no1)NCCSC.I
InChIInChI=1S/C14H27N5OS.HI/c1-5-15-14(17-9-10-21-4)16-8-6-7-12-18-13(11(2)3)19-20-12;/h11H,5-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyCKPKVVPKFQDLRF-UHFFFAOYSA-N
MW441.38 g/mol
LogP2.66
Rot. Bonds9

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

1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111343832) has the molecular formula C14H28IN5OS and a molecular weight of 441.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111343832
Molecular FormulaC14H28IN5OS
Molecular Weight441.38 g/mol
Exact Mass441.11
IUPAC Name1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1nc(C(C)C)no1)NCCSC.I
InChIInChI=1S/C14H27N5OS.HI/c1-5-15-14(17-9-10-21-4)16-8-6-7-12-18-13(11(2)3)19-20-12;/h11H,5-10H2,1-4H3,(H2,15,16,17);1H
InChIKeyCKPKVVPKFQDLRF-UHFFFAOYSA-N
XLogP2.66
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 52.66
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-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111160754
1-ethyl-2-pentyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554318
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111239713
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111717703
1-(3-cyclopentylpropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111946480
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649050
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111932318
1-ethyl-2-(2-methylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111178247
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981886
tert-butyl N-[2-[[N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883741
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111353714
1-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295594

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111343832) is 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc(C(C)C)no1)NCCSC.I.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is CKPKVVPKFQDLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5OS.HI/c1-5-15-14(17-9-10-21-4)16-8-6-7-12-18-13(11(2)3)19-20-12;/h11H,5-10H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 441.38 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111343832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).