1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C17H20N6S — CID 111893501

IUPAC1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2)nc1)NCc1sccc1C
InChIInChI=1S/C17H20N6S/c1-13-5-8-24-15(13)11-22-17(18-2)21-10-14-3-4-16(20-9-14)23-7-6-19-12-23/h3-9,12H,10-11H2,1-2H3,(H2,18,21,22)
InChIKeyUVKRWPHJYVYTLC-UHFFFAOYSA-N
MW340.46 g/mol
LogP2.50
Rot. Bonds5

About 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111893501) has the molecular formula C17H20N6S and a molecular weight of 340.46 g/mol. Its IUPAC name is 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111893501
Molecular FormulaC17H20N6S
Molecular Weight340.46 g/mol
Exact Mass340.15
IUPAC Name1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(-n2ccnc2)nc1)NCc1sccc1C
InChIInChI=1S/C17H20N6S/c1-13-5-8-24-15(13)11-22-17(18-2)21-10-14-3-4-16(20-9-14)23-7-6-19-12-23/h3-9,12H,10-11H2,1-2H3,(H2,18,21,22)
InChIKeyUVKRWPHJYVYTLC-UHFFFAOYSA-N
XLogP2.50
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111244562
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178140
1-[2-(4-fluorophenyl)ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111229870
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607985
1-(2-ethoxyethyl)-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111896198
1-[(2-chlorophenyl)methyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111173985
1-[2-[di(propan-2-yl)amino]ethyl]-3-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methylguanidine
CID 111247957
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851810
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216961
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614705
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373235
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136686

Frequently Asked Questions

What is the IUPAC name of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111893501) is 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1ccc(-n2ccnc2)nc1)NCc1sccc1C.
What is the InChIKey of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is UVKRWPHJYVYTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6S/c1-13-5-8-24-15(13)11-22-17(18-2)21-10-14-3-4-16(20-9-14)23-7-6-19-12-23/h3-9,12H,10-11H2,1-2H3,(H2,18,21,22).
What are the key properties of 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 340.46 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-imidazol-1-yl-3-pyridinyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111893501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).