1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine

C13H21N3S — CID 111033060

IUPAC1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine
SMILESCCN(CC)/C(N)=N/CCSc1ccccc1
InChIInChI=1S/C13H21N3S/c1-3-16(4-2)13(14)15-10-11-17-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,14,15)
InChIKeyACMOVOZIPXUHLM-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.44
Rot. Bonds6

About 1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine

1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine (PubChem CID 111033060) has the molecular formula C13H21N3S and a molecular weight of 251.40 g/mol. Its IUPAC name is 1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine
PubChem CID111033060
Molecular FormulaC13H21N3S
Molecular Weight251.40 g/mol
Exact Mass251.15
IUPAC Name1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine
SMILESCCN(CC)/C(N)=N/CCSc1ccccc1
InChIInChI=1S/C13H21N3S/c1-3-16(4-2)13(14)15-10-11-17-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,14,15)
InChIKeyACMOVOZIPXUHLM-UHFFFAOYSA-N
XLogP2.44
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1-diethyl-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine;hydroiodide
CID 111811915
1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996
1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033070
2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine
CID 111809894
1,1-diethyl-2-[3-(N-ethylanilino)propyl]guanidine;hydroiodide
CID 111035152
2-[3-[benzyl(methyl)amino]propyl]-1,1-diethylguanidine;hydroiodide
CID 111035010
1,1-diethyl-2-[2-(3-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111057847
2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
CID 111600325
1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 110911978
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine
CID 111062383
N'-(2-phenylsulfanylethyl)morpholine-4-carboximidamide
CID 111033052

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine (CID 111033060) is 1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine is CCN(CC)/C(N)=N/CCSc1ccccc1.
What is the InChIKey of 1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine?
The InChIKey is ACMOVOZIPXUHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3S/c1-3-16(4-2)13(14)15-10-11-17-12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,14,15).
What are the key properties of 1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine?
1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine has a molecular weight of 251.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111033060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).