1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

C18H21N5S — CID 111897883

IUPAC1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C18H21N5S/c1-14-7-8-16(24-14)12-22-18(19-2)21-11-15-5-3-4-6-17(15)23-10-9-20-13-23/h3-10,13H,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyABYPPUISBAYMCH-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.11
Rot. Bonds5

About 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine

1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111897883) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111897883
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C18H21N5S/c1-14-7-8-16(24-14)12-22-18(19-2)21-11-15-5-3-4-6-17(15)23-10-9-20-13-23/h3-10,13H,11-12H2,1-2H3,(H2,19,21,22)
InChIKeyABYPPUISBAYMCH-UHFFFAOYSA-N
XLogP3.11
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 53.11
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-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939233
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342353
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880778
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610038
1-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176161
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942606
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-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193923
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856666

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111897883) is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(C)s1)NCc1ccccc1-n1ccnc1.
What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is ABYPPUISBAYMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-14-7-8-16(24-14)12-22-18(19-2)21-11-15-5-3-4-6-17(15)23-10-9-20-13-23/h3-10,13H,11-12H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine?
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 339.47 g/mol, XLogP of 3.11, 5 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-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111897883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).