1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine

C17H25N5S — CID 111372509

IUPAC1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCc1cnn(C)c1)NCCSc1ccccc1
InChIInChI=1S/C17H25N5S/c1-3-18-17(19-10-9-15-13-21-22(2)14-15)20-11-12-23-16-7-5-4-6-8-16/h4-8,13-14H,3,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyVMVZZFWIVCPWEG-UHFFFAOYSA-N
MW331.49 g/mol
LogP2.31
Rot. Bonds8

About 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine

1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111372509) has the molecular formula C17H25N5S and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111372509
Molecular FormulaC17H25N5S
Molecular Weight331.49 g/mol
Exact Mass331.18
IUPAC Name1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CCc1cnn(C)c1)NCCSc1ccccc1
InChIInChI=1S/C17H25N5S/c1-3-18-17(19-10-9-15-13-21-22(2)14-15)20-11-12-23-16-7-5-4-6-8-16/h4-8,13-14H,3,9-12H2,1-2H3,(H2,18,19,20)
InChIKeyVMVZZFWIVCPWEG-UHFFFAOYSA-N
XLogP2.31
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(1-phenylethyl)guanidine
CID 110949474
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111372147
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111372146
2-(2,3-diphenylpropyl)-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109389609
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557098
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111797108
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627689
1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111373729
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349001
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111389865
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125439

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine (CID 111372509) is 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine is CCN/C(=N\CCc1cnn(C)c1)NCCSc1ccccc1.
What is the InChIKey of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is VMVZZFWIVCPWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5S/c1-3-18-17(19-10-9-15-13-21-22(2)14-15)20-11-12-23-16-7-5-4-6-8-16/h4-8,13-14H,3,9-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine?
1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 331.49 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111372509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).