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

C12H17N5OS — CID 111258581

IUPAC1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nc(C)no1)NCc1cccs1
InChIInChI=1S/C12H17N5OS/c1-3-13-12(14-7-10-5-4-6-19-10)15-8-11-16-9(2)17-18-11/h4-6H,3,7-8H2,1-2H3,(H2,13,14,15)
InChIKeyKXHPBEAOILZJEN-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.69
Rot. Bonds5

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

1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258581) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111258581
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1nc(C)no1)NCc1cccs1
InChIInChI=1S/C12H17N5OS/c1-3-13-12(14-7-10-5-4-6-19-10)15-8-11-16-9(2)17-18-11/h4-6H,3,7-8H2,1-2H3,(H2,13,14,15)
InChIKeyKXHPBEAOILZJEN-UHFFFAOYSA-N
XLogP1.69
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.69
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'}

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Related Compounds

3-ethyl-1-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(thiophen-2-ylmethyl)guanidine
CID 75482168
1-ethyl-3-(thiophen-2-ylmethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111257719
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258459
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111832772
1-(2,2-diphenylethyl)-3-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111357000
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-phenylethyl)guanidine
CID 111134499
1-ethyl-2-[(2-ethylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111635763
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257803
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349774
1-ethyl-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111601839
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111354602

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111258581) is 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1nc(C)no1)NCc1cccs1.
What is the InChIKey of 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is KXHPBEAOILZJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-3-13-12(14-7-10-5-4-6-19-10)15-8-11-16-9(2)17-18-11/h4-6H,3,7-8H2,1-2H3,(H2,13,14,15).
What are the key properties of 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine?
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 279.37 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).