1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C20H23ClN6S — CID 111372341

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN6S/c1-2-22-20(24-11-13-28-18-6-4-17(21)5-7-18)25-15-16-8-10-23-19(14-16)27-12-3-9-26-27/h3-10,12,14H,2,11,13,15H2,1H3,(H2,22,24,25)
InChIKeyIQVYCXFPDFTYDX-UHFFFAOYSA-N
MW414.97 g/mol
LogP3.77
Rot. Bonds8

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111372341) has the molecular formula C20H23ClN6S and a molecular weight of 414.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111372341
Molecular FormulaC20H23ClN6S
Molecular Weight414.97 g/mol
Exact Mass414.14
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN6S/c1-2-22-20(24-11-13-28-18-6-4-17(21)5-7-18)25-15-16-8-10-23-19(14-16)27-12-3-9-26-27/h3-10,12,14H,2,11,13,15H2,1H3,(H2,22,24,25)
InChIKeyIQVYCXFPDFTYDX-UHFFFAOYSA-N
XLogP3.77
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.97
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 110915022
1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111239657
1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111199246
1-ethyl-3-propan-2-yl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111123863
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111372147
1-ethyl-3-(3-methylbutan-2-yl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111000332
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]guanidine
CID 111797072
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111692115
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111372146
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372931
1-cyclohexyl-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 110956930
3-[[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111372266

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111372341) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccnc(-n2cccn2)c1)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is IQVYCXFPDFTYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6S/c1-2-22-20(24-11-13-28-18-6-4-17(21)5-7-18)25-15-16-8-10-23-19(14-16)27-12-3-9-26-27/h3-10,12,14H,2,11,13,15H2,1H3,(H2,22,24,25).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 414.97 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111372341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).