2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C16H24N4OS — CID 111580521

IUPAC2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(C)oc1C)NCCc1csc(C)n1
InChIInChI=1S/C16H24N4OS/c1-5-17-16(18-7-6-15-10-22-13(4)20-15)19-9-14-8-11(2)21-12(14)3/h8,10H,5-7,9H2,1-4H3,(H2,17,18,19)
InChIKeyVSHLPFPHPXUJMJ-UHFFFAOYSA-N
MW320.46 g/mol
LogP2.96
Rot. Bonds6

About 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111580521) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111580521
Molecular FormulaC16H24N4OS
Molecular Weight320.46 g/mol
Exact Mass320.17
IUPAC Name2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cc(C)oc1C)NCCc1csc(C)n1
InChIInChI=1S/C16H24N4OS/c1-5-17-16(18-7-6-15-10-22-13(4)20-15)19-9-14-8-11(2)21-12(14)3/h8,10H,5-7,9H2,1-4H3,(H2,17,18,19)
InChIKeyVSHLPFPHPXUJMJ-UHFFFAOYSA-N
XLogP2.96
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.96
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'}

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Related Compounds

1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111934073
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 84584019
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111243977
2-benzyl-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110954784
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898340
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934457
1-ethyl-2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111690906
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934456
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine
CID 111932667
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111889732
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111131669
1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111345815

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111580521) is 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1cc(C)oc1C)NCCc1csc(C)n1.
What is the InChIKey of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is VSHLPFPHPXUJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4OS/c1-5-17-16(18-7-6-15-10-22-13(4)20-15)19-9-14-8-11(2)21-12(14)3/h8,10H,5-7,9H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 320.46 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111580521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).