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

C20H25N5S — CID 111897757

IUPAC1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H25N5S/c1-3-21-20(23-14-19-10-9-16(2)26-19)22-12-11-17-13-24-25(15-17)18-7-5-4-6-8-18/h4-10,13,15H,3,11-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyHOODABILTLWYJN-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.54
Rot. Bonds7

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

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111897757) has the molecular formula C20H25N5S and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
PubChem CID111897757
Molecular FormulaC20H25N5S
Molecular Weight367.52 g/mol
Exact Mass367.18
IUPAC Name1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C20H25N5S/c1-3-21-20(23-14-19-10-9-16(2)26-19)22-12-11-17-13-24-25(15-17)18-7-5-4-6-8-18/h4-10,13,15H,3,11-12,14H2,1-2H3,(H2,21,22,23)
InChIKeyHOODABILTLWYJN-UHFFFAOYSA-N
XLogP3.54
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.54
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

1-ethyl-3-(2-phenylethyl)-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111134041
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111938837
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111953431
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-propylguanidine
CID 111225629
1-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111708293
1,3-diethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 75406975
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111531060
2-(2-ethoxyethyl)-1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111894812
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111394744
4-[[[ethylamino-[2-(1-phenylpyrazol-4-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873362
1-ethyl-3-[2-(1-phenylpyrazol-4-yl)ethyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393928
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine
CID 111611838

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine (CID 111897757) is 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1ccc(C)s1)NCCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is HOODABILTLWYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5S/c1-3-21-20(23-14-19-10-9-16(2)26-19)22-12-11-17-13-24-25(15-17)18-7-5-4-6-8-18/h4-10,13,15H,3,11-12,14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine?
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 367.52 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(1-phenylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111897757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).