1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine

C20H27N3OS — CID 111785341

IUPAC1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCS(=O)c1ccccc1
InChIInChI=1S/C20H27N3OS/c1-3-21-20(23-16-17(2)18-10-6-4-7-11-18)22-14-15-25(24)19-12-8-5-9-13-19/h4-13,17H,3,14-16H2,1-2H3,(H2,21,22,23)
InChIKeyXVABMZFPENSKOK-UHFFFAOYSA-N
MW357.52 g/mol
LogP3.15
Rot. Bonds8

About 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine

1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine (PubChem CID 111785341) has the molecular formula C20H27N3OS and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
PubChem CID111785341
Molecular FormulaC20H27N3OS
Molecular Weight357.52 g/mol
Exact Mass357.19
IUPAC Name1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCS(=O)c1ccccc1
InChIInChI=1S/C20H27N3OS/c1-3-21-20(23-16-17(2)18-10-6-4-7-11-18)22-14-15-25(24)19-12-8-5-9-13-19/h4-13,17H,3,14-16H2,1-2H3,(H2,21,22,23)
InChIKeyXVABMZFPENSKOK-UHFFFAOYSA-N
XLogP3.15
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
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

N-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111343083
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111779377
N-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111342687
3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 111342445
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111782576
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111787682
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111613786
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine
CID 111785001
1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342626
N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111342682
1-(cyclopropylmethyl)-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342800

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine?
The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine (CID 111785341) is 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine?
The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine is CCN/C(=N\CC(C)c1ccccc1)NCCS(=O)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine?
The InChIKey is XVABMZFPENSKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS/c1-3-21-20(23-16-17(2)18-10-6-4-7-11-18)22-14-15-25(24)19-12-8-5-9-13-19/h4-13,17H,3,14-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine?
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine has a molecular weight of 357.52 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(2-phenylpropyl)guanidine is sourced from PubChem (CID 111785341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).