1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine

C16H27N3OS — CID 111606225

IUPAC1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)OC)NCCSc1ccccc1
InChIInChI=1S/C16H27N3OS/c1-5-17-15(19-13-16(2,3)20-4)18-11-12-21-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3,(H2,17,18,19)
InChIKeyCQLPMMPNQDDGKN-UHFFFAOYSA-N
MW309.48 g/mol
LogP2.76
Rot. Bonds8

About 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine

1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111606225) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111606225
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine
SMILESCCN/C(=N\CC(C)(C)OC)NCCSc1ccccc1
InChIInChI=1S/C16H27N3OS/c1-5-17-15(19-13-16(2,3)20-4)18-11-12-21-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3,(H2,17,18,19)
InChIKeyCQLPMMPNQDDGKN-UHFFFAOYSA-N
XLogP2.76
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-phenoxypropyl)guanidine
CID 111605681
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111786275
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-phenylsulfanylethyl)guanidine
CID 111654200
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111607438
1-ethyl-3-(2-methoxyethyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111606699
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111607614
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111606212
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111605332
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373744
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373816

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine (CID 111606225) is 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine is CCN/C(=N\CC(C)(C)OC)NCCSc1ccccc1.
What is the InChIKey of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is CQLPMMPNQDDGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-5-17-15(19-13-16(2,3)20-4)18-11-12-21-14-9-7-6-8-10-14/h6-10H,5,11-13H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine?
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 309.48 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111606225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).