2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H24IN5S — CID 111350775

IUPAC2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1cccc(Cn2cccn2)c1.I
InChIInChI=1S/C19H23N5S.HI/c1-20-19(21-10-8-18-7-3-12-25-18)22-14-16-5-2-6-17(13-16)15-24-11-4-9-23-24;/h2-7,9,11-13H,8,10,14-15H2,1H3,(H2,20,21,22);1H
InChIKeyQVPPUPDTTXSXPH-UHFFFAOYSA-N
MW481.41 g/mol
LogP3.52
Rot. Bonds7

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

2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111350775) has the molecular formula C19H24IN5S and a molecular weight of 481.41 g/mol. Its IUPAC name is 2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111350775
Molecular FormulaC19H24IN5S
Molecular Weight481.41 g/mol
Exact Mass481.08
IUPAC Name2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1cccc(Cn2cccn2)c1.I
InChIInChI=1S/C19H23N5S.HI/c1-20-19(21-10-8-18-7-3-12-25-18)22-14-16-5-2-6-17(13-16)15-24-11-4-9-23-24;/h2-7,9,11-13H,8,10,14-15H2,1H3,(H2,20,21,22);1H
InChIKeyQVPPUPDTTXSXPH-UHFFFAOYSA-N
XLogP3.52
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.41
LogP ≤ 53.52
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

1-butyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111150795
1-benzyl-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110955028
2-methyl-1-(3-phenylpropyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111198964
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111362598
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
2-methyl-1-(2-methylsulfanylethyl)-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111345589
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111340366
1-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259324
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694107
1-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350361
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111775484

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111350775) is 2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCc1cccc(Cn2cccn2)c1.I.
What is the InChIKey of 2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is QVPPUPDTTXSXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S.HI/c1-20-19(21-10-8-18-7-3-12-25-18)22-14-16-5-2-6-17(13-16)15-24-11-4-9-23-24;/h2-7,9,11-13H,8,10,14-15H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 481.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111350775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).