1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine

C14H27N5S — CID 111609738

IUPAC1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCCCn1cccn1
InChIInChI=1S/C14H27N5S/c1-5-15-13(17-12-14(2,3)20-4)16-8-6-10-19-11-7-9-18-19/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,15,16,17)
InChIKeyZIPVTFNVUCCVGK-UHFFFAOYSA-N
MW297.47 g/mol
LogP1.97
Rot. Bonds8

About 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111609738) has the molecular formula C14H27N5S and a molecular weight of 297.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
PubChem CID111609738
Molecular FormulaC14H27N5S
Molecular Weight297.47 g/mol
Exact Mass297.20
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCCCn1cccn1
InChIInChI=1S/C14H27N5S/c1-5-15-13(17-12-14(2,3)20-4)16-8-6-10-19-11-7-9-18-19/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,15,16,17)
InChIKeyZIPVTFNVUCCVGK-UHFFFAOYSA-N
XLogP1.97
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 51.97
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-methoxy-2-methylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111605693
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111315660
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111655221
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111851443
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111611110
2-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904431
2-benzyl-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 110954986
1-ethyl-2-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906425
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine
CID 109418104
1-ethyl-2-[(6-methyl-2-pyridinyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906373
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905639

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine (CID 111609738) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)SC)NCCCn1cccn1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is ZIPVTFNVUCCVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5S/c1-5-15-13(17-12-14(2,3)20-4)16-8-6-10-19-11-7-9-18-19/h7,9,11H,5-6,8,10,12H2,1-4H3,(H2,15,16,17).
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 297.47 g/mol, XLogP of 1.97, 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-methyl-2-methylsulfanylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111609738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).