2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C16H25IN4OS — CID 111820141

IUPAC2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCC(CC)c1cc(C/N=C(\N)NCCc2cccs2)on1.I
InChIInChI=1S/C16H24N4OS.HI/c1-3-12(4-2)15-10-13(21-20-15)11-19-16(17)18-8-7-14-6-5-9-22-14;/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H3,17,18,19);1H
InChIKeyANLDIIUKEQPUSX-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.90
Rot. Bonds8

About 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111820141) has the molecular formula C16H25IN4OS and a molecular weight of 448.37 g/mol. Its IUPAC name is 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111820141
Molecular FormulaC16H25IN4OS
Molecular Weight448.37 g/mol
Exact Mass448.08
IUPAC Name2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCC(CC)c1cc(C/N=C(\N)NCCc2cccs2)on1.I
InChIInChI=1S/C16H24N4OS.HI/c1-3-12(4-2)15-10-13(21-20-15)11-19-16(17)18-8-7-14-6-5-9-22-14;/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H3,17,18,19);1H
InChIKeyANLDIIUKEQPUSX-UHFFFAOYSA-N
XLogP3.90
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111813602
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111675144
1-(3-methylbutyl)-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111820163
1-hexyl-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111820204
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-phenylguanidine
CID 111465268
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111065921
2-[[3-(methoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111054028
2-[(2-methyltetrazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 120603223
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111813613
N-[3-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111674796
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111820141) is 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCC(CC)c1cc(C/N=C(\N)NCCc2cccs2)on1.I.
What is the InChIKey of 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is ANLDIIUKEQPUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS.HI/c1-3-12(4-2)15-10-13(21-20-15)11-19-16(17)18-8-7-14-6-5-9-22-14;/h5-6,9-10,12H,3-4,7-8,11H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 448.37 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111820141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).