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

C18H22IN5S — CID 111940722

IUPAC1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C18H21N5S.HI/c1-2-19-18(21-13-16-8-11-24-14-16)20-12-15-4-6-17(7-5-15)23-10-3-9-22-23;/h3-11,14H,2,12-13H2,1H3,(H2,19,20,21);1H
InChIKeyXIDHJUCDDNITTL-UHFFFAOYSA-N
MW467.38 g/mol
LogP3.81
Rot. Bonds6

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

1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940722) has the molecular formula C18H22IN5S and a molecular weight of 467.38 g/mol. Its IUPAC name is 1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940722
Molecular FormulaC18H22IN5S
Molecular Weight467.38 g/mol
Exact Mass467.06
IUPAC Name1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C18H21N5S.HI/c1-2-19-18(21-13-16-8-11-24-14-16)20-12-15-4-6-17(7-5-15)23-10-3-9-22-23;/h3-11,14H,2,12-13H2,1H3,(H2,19,20,21);1H
InChIKeyXIDHJUCDDNITTL-UHFFFAOYSA-N
XLogP3.81
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.38
LogP ≤ 53.81
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-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940723
2-benzyl-1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110953152
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110969018
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110937811
1-ethyl-3-(2-methyl-3-pyrazol-1-ylpropyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111940109
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
1-ethyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111941347
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
1-(3-ethoxypropyl)-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111224008
1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111005324
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940722) is 1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of 1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is XIDHJUCDDNITTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S.HI/c1-2-19-18(21-13-16-8-11-24-14-16)20-12-15-4-6-17(7-5-15)23-10-3-9-22-23;/h3-11,14H,2,12-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 467.38 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).