1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C18H22IN5S — CID 111039657

IUPAC1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1cccs1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H21N5S.HI/c19-18(21-12-9-17-3-1-14-24-17)20-11-8-15-4-6-16(7-5-15)23-13-2-10-22-23;/h1-7,10,13-14H,8-9,11-12H2,(H3,19,20,21);1H
InChIKeyKOFWVFISSIPGON-UHFFFAOYSA-N
MW467.38 g/mol
LogP3.24
Rot. Bonds7

About 1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111039657) has the molecular formula C18H22IN5S and a molecular weight of 467.38 g/mol. Its IUPAC name is 1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111039657
Molecular FormulaC18H22IN5S
Molecular Weight467.38 g/mol
Exact Mass467.06
IUPAC Name1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\CCc1cccs1)NCCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C18H21N5S.HI/c19-18(21-12-9-17-3-1-14-24-17)20-11-8-15-4-6-16(7-5-15)23-13-2-10-22-23;/h1-7,10,13-14H,8-9,11-12H2,(H3,19,20,21);1H
InChIKeyKOFWVFISSIPGON-UHFFFAOYSA-N
XLogP3.24
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.24
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-(2-phenylethyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039641
2-(3-methylbutyl)-1-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111039633
1-(2-phenylethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063314
1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111066876
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111673292
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111864046
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258900
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111042126
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
2-[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111090952

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111039657) is 1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\CCc1cccs1)NCCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is KOFWVFISSIPGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S.HI/c19-18(21-12-9-17-3-1-14-24-17)20-11-8-15-4-6-16(7-5-15)23-13-2-10-22-23;/h1-7,10,13-14H,8-9,11-12H2,(H3,19,20,21);1H.
What are the key properties of 1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 467.38 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111039657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).