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

C16H26IN5OS — CID 111258686

IUPAC1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCCc1nc(C(C)C)no1.I
InChIInChI=1S/C16H25N5OS.HI/c1-4-17-16(19-11-13-7-6-10-23-13)18-9-5-8-14-20-15(12(2)3)21-22-14;/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H2,17,18,19);1H
InChIKeyHKDWXOOZLZOBPT-UHFFFAOYSA-N
MW463.39 g/mol
LogP3.56
Rot. Bonds8

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

1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111258686) has the molecular formula C16H26IN5OS and a molecular weight of 463.39 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111258686
Molecular FormulaC16H26IN5OS
Molecular Weight463.39 g/mol
Exact Mass463.09
IUPAC Name1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccs1)NCCCc1nc(C(C)C)no1.I
InChIInChI=1S/C16H25N5OS.HI/c1-4-17-16(19-11-13-7-6-10-23-13)18-9-5-8-14-20-15(12(2)3)21-22-14;/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H2,17,18,19);1H
InChIKeyHKDWXOOZLZOBPT-UHFFFAOYSA-N
XLogP3.56
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.39
LogP ≤ 53.56
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-(thiophen-2-ylmethyl)guanidine
CID 111554583
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-2-[(2-methoxyphenyl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111216747
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-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555386
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111673799
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703601
2-methyl-1-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111554088
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111706358
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554283
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111878395

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-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111258686) is 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccs1)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-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is HKDWXOOZLZOBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5OS.HI/c1-4-17-16(19-11-13-7-6-10-23-13)18-9-5-8-14-20-15(12(2)3)21-22-14;/h6-7,10,12H,4-5,8-9,11H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 463.39 g/mol, XLogP of 3.56, 8 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-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111258686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).