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

C13H19N5OS — CID 111258459

IUPAC2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCCc1nc(C)no1)NCc1cccs1
InChIInChI=1S/C13H19N5OS/c1-10-17-12(19-18-10)6-3-7-15-13(14-2)16-9-11-5-4-8-20-11/h4-5,8H,3,6-7,9H2,1-2H3,(H2,14,15,16)
InChIKeyBXSGNBHMZQUAOZ-UHFFFAOYSA-N
MW293.40 g/mol
LogP1.74
Rot. Bonds6

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

2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258459) has the molecular formula C13H19N5OS and a molecular weight of 293.40 g/mol. Its IUPAC name is 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111258459
Molecular FormulaC13H19N5OS
Molecular Weight293.40 g/mol
Exact Mass293.13
IUPAC Name2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCCc1nc(C)no1)NCc1cccs1
InChIInChI=1S/C13H19N5OS/c1-10-17-12(19-18-10)6-3-7-15-13(14-2)16-9-11-5-4-8-20-11/h4-5,8H,3,6-7,9H2,1-2H3,(H2,14,15,16)
InChIKeyBXSGNBHMZQUAOZ-UHFFFAOYSA-N
XLogP1.74
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 51.74
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'}

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Related Compounds

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349774
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(3-phenylpropyl)guanidine
CID 111199154
1-[(2-chlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111175329
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135888
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420474
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(2-phenoxyethyl)guanidine
CID 111006261
1-(3,3-diphenylpropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111233701
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258581
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
2-methyl-1-(5-methylhexyl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111579813
1-(3-methoxypropyl)-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 110976051
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111197845

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111258459) is 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCCCc1nc(C)no1)NCc1cccs1.
What is the InChIKey of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is BXSGNBHMZQUAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5OS/c1-10-17-12(19-18-10)6-3-7-15-13(14-2)16-9-11-5-4-8-20-11/h4-5,8H,3,6-7,9H2,1-2H3,(H2,14,15,16).
What are the key properties of 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine?
2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 293.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).