2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C17H20IN5S — CID 111258900

IUPAC2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2cccn2)cc1)NCc1cccs1.I
InChIInChI=1S/C17H19N5S.HI/c1-18-17(20-13-16-4-2-11-23-16)19-12-14-5-7-15(8-6-14)22-10-3-9-21-22;/h2-11H,12-13H2,1H3,(H2,18,19,20);1H
InChIKeyLBKRFYISVMNWPJ-UHFFFAOYSA-N
MW453.35 g/mol
LogP3.42
Rot. Bonds5

About 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111258900) has the molecular formula C17H20IN5S and a molecular weight of 453.35 g/mol. Its IUPAC name is 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
PubChem CID111258900
Molecular FormulaC17H20IN5S
Molecular Weight453.35 g/mol
Exact Mass453.05
IUPAC Name2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(-n2cccn2)cc1)NCc1cccs1.I
InChIInChI=1S/C17H19N5S.HI/c1-18-17(20-13-16-4-2-11-23-16)19-12-14-5-7-15(8-6-14)22-10-3-9-21-22;/h2-11H,12-13H2,1H3,(H2,18,19,20);1H
InChIKeyLBKRFYISVMNWPJ-UHFFFAOYSA-N
XLogP3.42
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 53.42
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111673052
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111244557
1,2-dimethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydrobromide
CID 75532344
2-methyl-1-prop-2-enyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110981048
1-butyl-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111149619
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111673292
2-methyl-1-(2-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376697
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471920
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111605792
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111854071
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111705464

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111258900) is 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(-n2cccn2)cc1)NCc1cccs1.I.
What is the InChIKey of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LBKRFYISVMNWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5S.HI/c1-18-17(20-13-16-4-2-11-23-16)19-12-14-5-7-15(8-6-14)22-10-3-9-21-22;/h2-11H,12-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 453.35 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111258900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).