2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

C18H21N5S — CID 111898501

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cnn(-c2ccccc2)c1)NCc1ccc(C)s1
InChIInChI=1S/C18H21N5S/c1-14-8-9-17(24-14)12-21-18(19-2)20-10-15-11-22-23(13-15)16-6-4-3-5-7-16/h3-9,11,13H,10,12H2,1-2H3,(H2,19,20,21)
InChIKeyFCXJRMVNWRIRJH-UHFFFAOYSA-N
MW339.47 g/mol
LogP3.11
Rot. Bonds5

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111898501) has the molecular formula C18H21N5S and a molecular weight of 339.47 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111898501
Molecular FormulaC18H21N5S
Molecular Weight339.47 g/mol
Exact Mass339.15
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCc1cnn(-c2ccccc2)c1)NCc1ccc(C)s1
InChIInChI=1S/C18H21N5S/c1-14-8-9-17(24-14)12-21-18(19-2)20-10-15-11-22-23(13-15)16-6-4-3-5-7-16/h3-9,11,13H,10,12H2,1-2H3,(H2,19,20,21)
InChIKeyFCXJRMVNWRIRJH-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

2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111131664
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 109432191
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propan-2-ylguanidine
CID 111125787
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111891221
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111182855
1-(2-ethylbutyl)-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111891220
5-methyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 52553185
1-hexyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111161492

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111898501) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCc1cnn(-c2ccccc2)c1)NCc1ccc(C)s1.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is FCXJRMVNWRIRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S/c1-14-8-9-17(24-14)12-21-18(19-2)20-10-15-11-22-23(13-15)16-6-4-3-5-7-16/h3-9,11,13H,10,12H2,1-2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-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 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111898501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).