1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

C19H32N4S — CID 111610194

IUPAC1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C19H32N4S/c1-5-20-18(22-15-19(2,3)24-4)21-13-16-11-12-23(14-16)17-9-7-6-8-10-17/h6-10,16H,5,11-15H2,1-4H3,(H2,20,21,22)
InChIKeyDUQPGFXVLGVVRZ-UHFFFAOYSA-N
MW348.56 g/mol
LogP3.21
Rot. Bonds7

About 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine

1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111610194) has the molecular formula C19H32N4S and a molecular weight of 348.56 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111610194
Molecular FormulaC19H32N4S
Molecular Weight348.56 g/mol
Exact Mass348.23
IUPAC Name1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(C)SC)NCC1CCN(c2ccccc2)C1
InChIInChI=1S/C19H32N4S/c1-5-20-18(22-15-19(2,3)24-4)21-13-16-11-12-23(14-16)17-9-7-6-8-10-17/h6-10,16H,5,11-15H2,1-4H3,(H2,20,21,22)
InChIKeyDUQPGFXVLGVVRZ-UHFFFAOYSA-N
XLogP3.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-(2-hydroxy-2-phenylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 109417736
2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364964
1-ethyl-2-[(4-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111244229
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111660680
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111902762
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871754
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111021701
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111900694
1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015420
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418427
1-ethyl-3-[(1-ethylpiperidin-3-yl)methyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611396
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111535575

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine (CID 111610194) is 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\CC(C)(C)SC)NCC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is DUQPGFXVLGVVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4S/c1-5-20-18(22-15-19(2,3)24-4)21-13-16-11-12-23(14-16)17-9-7-6-8-10-17/h6-10,16H,5,11-15H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine?
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 348.56 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111610194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).