1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine

C17H25N5S — CID 111676998

IUPAC1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NCCn1ccnc1
InChIInChI=1S/C17H25N5S/c1-3-19-17(20-10-12-22-11-9-18-14-22)21-13-15(2)23-16-7-5-4-6-8-16/h4-9,11,14-15H,3,10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyJNMFGAPWSSSVQX-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.62
Rot. Bonds8

About 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine

1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111676998) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine
PubChem CID111676998
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NCCn1ccnc1
InChIInChI=1S/C17H25N5S/c1-3-19-17(20-10-12-22-11-9-18-14-22)21-13-15(2)23-16-7-5-4-6-8-16/h4-9,11,14-15H,3,10,12-13H2,1-2H3,(H2,19,20,21)
InChIKeyJNMFGAPWSSSVQX-UHFFFAOYSA-N
XLogP2.62
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.62
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-2-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496122
2-(3,3-diphenylpropyl)-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111233809
N-[2-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111677179
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(4-methylphenyl)propyl]guanidine
CID 111622322
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659463
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(pyridin-2-ylmethyl)guanidine
CID 110970281
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111987659
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856253
1-ethyl-2-(2-phenylsulfanylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111676697
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677157
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111361966

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine (CID 111676998) is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\CC(C)Sc1ccccc1)NCCn1ccnc1.
What is the InChIKey of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is JNMFGAPWSSSVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-3-19-17(20-10-12-22-11-9-18-14-22)21-13-15(2)23-16-7-5-4-6-8-16/h4-9,11,14-15H,3,10,12-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine?
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 331.49 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111676998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).