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

C12H18IN5OS — CID 111602244

IUPAC1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1noc(C)n1.I
InChIInChI=1S/C12H17N5OS.HI/c1-3-13-12(14-6-10-4-5-19-8-10)15-7-11-16-9(2)18-17-11;/h4-5,8H,3,6-7H2,1-2H3,(H2,13,14,15);1H
InChIKeyYWSYOMPHNAXQDA-UHFFFAOYSA-N
MW407.28 g/mol
LogP2.31
Rot. Bonds5

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

1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111602244) has the molecular formula C12H18IN5OS and a molecular weight of 407.28 g/mol. Its IUPAC name is 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111602244
Molecular FormulaC12H18IN5OS
Molecular Weight407.28 g/mol
Exact Mass407.03
IUPAC Name1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1noc(C)n1.I
InChIInChI=1S/C12H17N5OS.HI/c1-3-13-12(14-6-10-4-5-19-8-10)15-7-11-16-9(2)18-17-11;/h4-5,8H,3,6-7H2,1-2H3,(H2,13,14,15);1H
InChIKeyYWSYOMPHNAXQDA-UHFFFAOYSA-N
XLogP2.31
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[[ethylamino-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111602054
1,3-diethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111465113
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601854
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111601991
1-ethyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 75423897
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine;hydroiodide
CID 111601952
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111602056
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111602439
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
CID 111937927
1-[2-(dimethylamino)-2-methylpropyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111938870

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111602244) is 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1noc(C)n1.I.
What is the InChIKey of 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is YWSYOMPHNAXQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS.HI/c1-3-13-12(14-6-10-4-5-19-8-10)15-7-11-16-9(2)18-17-11;/h4-5,8H,3,6-7H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 407.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111602244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).