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

C17H19N5S — CID 111939233

IUPAC1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C17H19N5S/c1-18-17(20-10-14-6-9-23-12-14)21-11-15-4-2-3-5-16(15)22-8-7-19-13-22/h2-9,12-13H,10-11H2,1H3,(H2,18,20,21)
InChIKeyLJTHDWMEDLQLSA-UHFFFAOYSA-N
MW325.44 g/mol
LogP2.80
Rot. Bonds5

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

1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111939233) has the molecular formula C17H19N5S and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111939233
Molecular FormulaC17H19N5S
Molecular Weight325.44 g/mol
Exact Mass325.14
IUPAC Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1-n1ccnc1
InChIInChI=1S/C17H19N5S/c1-18-17(20-10-14-6-9-23-12-14)21-11-15-4-2-3-5-16(15)22-8-7-19-13-22/h2-9,12-13H,10-11H2,1H3,(H2,18,20,21)
InChIKeyLJTHDWMEDLQLSA-UHFFFAOYSA-N
XLogP2.80
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 52.80
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-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-[(3-chlorophenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111176161
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897883
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
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-phenylpropyl)guanidine
CID 111342353
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-methylpentyl)guanidine;hydroiodide
CID 111942606
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-(4-methylsulfanylbutyl)guanidine
CID 111627066
1-[(2-imidazol-1-ylphenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine
CID 110997377

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111939233) is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCc1ccccc1-n1ccnc1.
What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is LJTHDWMEDLQLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S/c1-18-17(20-10-14-6-9-23-12-14)21-11-15-4-2-3-5-16(15)22-8-7-19-13-22/h2-9,12-13H,10-11H2,1H3,(H2,18,20,21).
What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 325.44 g/mol, XLogP of 2.80, 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-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111939233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).