1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine

C21H25N5S — CID 111676770

IUPAC1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1ccccc1-n1ccnc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H25N5S/c1-17(27-19-9-4-3-5-10-19)14-24-21(22-2)25-15-18-8-6-7-11-20(18)26-13-12-23-16-26/h3-13,16-17H,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyCEXOZBGJIUYTPS-UHFFFAOYSA-N
MW379.53 g/mol
LogP3.72
Rot. Bonds7

About 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine

1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111676770) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111676770
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESC/N=C(/NCc1ccccc1-n1ccnc1)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H25N5S/c1-17(27-19-9-4-3-5-10-19)14-24-21(22-2)25-15-18-8-6-7-11-20(18)26-13-12-23-16-26/h3-13,16-17H,14-15H2,1-2H3,(H2,22,24,25)
InChIKeyCEXOZBGJIUYTPS-UHFFFAOYSA-N
XLogP3.72
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.72
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-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342353
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942606
1-[(2-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237202
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610038
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627066
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856666
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880778
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939233
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897883

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine (CID 111676770) is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine is C/N=C(/NCc1ccccc1-n1ccnc1)NCC(C)Sc1ccccc1.
What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is CEXOZBGJIUYTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-17(27-19-9-4-3-5-10-19)14-24-21(22-2)25-15-18-8-6-7-11-20(18)26-13-12-23-16-26/h3-13,16-17H,14-15H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine?
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 379.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111676770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).