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

C12H17N5OS — CID 111349774

IUPAC2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1nc(C)no1
InChIInChI=1S/C12H17N5OS/c1-9-16-11(18-17-9)8-15-12(13-2)14-6-5-10-4-3-7-19-10/h3-4,7H,5-6,8H2,1-2H3,(H2,13,14,15)
InChIKeyVYACRNUXXBBPPG-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.35
Rot. Bonds5

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

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (PubChem CID 111349774) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
PubChem CID111349774
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1cccs1)NCc1nc(C)no1
InChIInChI=1S/C12H17N5OS/c1-9-16-11(18-17-9)8-15-12(13-2)14-6-5-10-4-3-7-19-10/h3-4,7H,5-6,8H2,1-2H3,(H2,13,14,15)
InChIKeyVYACRNUXXBBPPG-UHFFFAOYSA-N
XLogP1.35
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 ≤ 51.35
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

2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258459
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111091206
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582473
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-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111170573
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295442
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111648613
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350194
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111775485
2-methyl-1-(2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine
CID 111349622
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109402653

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine (CID 111349774) is 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is C/N=C(\NCCc1cccs1)NCc1nc(C)no1.
What is the InChIKey of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
The InChIKey is VYACRNUXXBBPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-9-16-11(18-17-9)8-15-12(13-2)14-6-5-10-4-3-7-19-10/h3-4,7H,5-6,8H2,1-2H3,(H2,13,14,15).
What are the key properties of 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine?
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine has a molecular weight of 279.37 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111349774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).