2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine

C13H21N3OS — CID 111809894

IUPAC2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCS(=O)c1ccccc1
InChIInChI=1S/C13H21N3OS/c1-3-16(4-2)13(14)15-10-11-18(17)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,14,15)
InChIKeyHINPCOAAPKQTGL-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.45
Rot. Bonds6

About 2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine

2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine (PubChem CID 111809894) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine.

Molecular Properties

Compound Name2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine
PubChem CID111809894
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine
SMILESCCN(CC)/C(N)=N/CCS(=O)c1ccccc1
InChIInChI=1S/C13H21N3OS/c1-3-16(4-2)13(14)15-10-11-18(17)12-8-6-5-7-9-12/h5-9H,3-4,10-11H2,1-2H3,(H2,14,15)
InChIKeyHINPCOAAPKQTGL-UHFFFAOYSA-N
XLogP1.45
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996
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-phenylsulfanylethyl)guanidine
CID 111033060
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine
CID 111062383
2-[2-(benzylsulfamoyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111062382
2-[3-[benzyl(methyl)amino]butyl]-1,1-diethylguanidine;hydroiodide
CID 111600325
2-[2-(benzenesulfinyl)ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111809871
2-(benzenesulfinyl)-N,N-dimethylethanamine;hydrochloride
CID 21391051
2-[2-(diethylamino)ethyl]-1,1-diethylguanidine
CID 111022676
ethyl 4-[[N'-[2-(benzenesulfinyl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111809840
2-[(S)-phenylsulfinyl]ethanamine
CID 51410895

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine?
The IUPAC name of 2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine (CID 111809894) is 2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine.
What is the SMILES notation for 2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine?
The canonical SMILES for 2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine is CCN(CC)/C(N)=N/CCS(=O)c1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine?
The InChIKey is HINPCOAAPKQTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-3-16(4-2)13(14)15-10-11-18(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 2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine?
2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine has a molecular weight of 267.40 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfinyl)ethyl]-1,1-diethylguanidine is sourced from PubChem (CID 111809894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).