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

C18H30IN5OS — CID 111703601

IUPAC1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCc1nc(C(C)C)no1.I
InChIInChI=1S/C18H29N5OS.HI/c1-5-19-18(21-11-14(4)15-8-10-25-12-15)20-9-6-7-16-22-17(13(2)3)23-24-16;/h8,10,12-14H,5-7,9,11H2,1-4H3,(H2,19,20,21);1H
InChIKeyJWKRGQLNRCHFFB-UHFFFAOYSA-N
MW491.44 g/mol
LogP4.16
Rot. Bonds9

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

1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111703601) has the molecular formula C18H30IN5OS and a molecular weight of 491.44 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111703601
Molecular FormulaC18H30IN5OS
Molecular Weight491.44 g/mol
Exact Mass491.12
IUPAC Name1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCCc1nc(C(C)C)no1.I
InChIInChI=1S/C18H29N5OS.HI/c1-5-19-18(21-11-14(4)15-8-10-25-12-15)20-9-6-7-16-22-17(13(2)3)23-24-16;/h8,10,12-14H,5-7,9,11H2,1-4H3,(H2,19,20,21);1H
InChIKeyJWKRGQLNRCHFFB-UHFFFAOYSA-N
XLogP4.16
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 54.16
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-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111981750
1-ethyl-2-(2-methylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111178247
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258686
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981497
1-[3-(diethylamino)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704375
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111635445
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111232152
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704387
1-ethyl-2-[2-(2-methylphenoxy)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111686482
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704871
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine
CID 111704643
1-ethyl-3-(5-methoxypentyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111703279

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111703601) is 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NCCCc1nc(C(C)C)no1.I.
What is the InChIKey of 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is JWKRGQLNRCHFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5OS.HI/c1-5-19-18(21-11-14(4)15-8-10-25-12-15)20-9-6-7-16-22-17(13(2)3)23-24-16;/h8,10,12-14H,5-7,9,11H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111703601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).