1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine

C17H21N3S — CID 111033070

IUPAC1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine
SMILESCCc1ccc(N/C(N)=N/CCSc2ccccc2)cc1
InChIInChI=1S/C17H21N3S/c1-2-14-8-10-15(11-9-14)20-17(18)19-12-13-21-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H3,18,19,20)
InChIKeyRDKXWLAHVDSEGJ-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.77
Rot. Bonds6

About 1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine

1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine (PubChem CID 111033070) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine
PubChem CID111033070
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine
SMILESCCc1ccc(N/C(N)=N/CCSc2ccccc2)cc1
InChIInChI=1S/C17H21N3S/c1-2-14-8-10-15(11-9-14)20-17(18)19-12-13-21-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H3,18,19,20)
InChIKeyRDKXWLAHVDSEGJ-UHFFFAOYSA-N
XLogP3.77
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.77
H-Bond Donors ≤ 52
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-(4-ethylphenyl)-2-[2-(4-fluorophenyl)sulfanylethyl]guanidine
CID 111811890
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033100
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033085
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
1-(4-ethylphenyl)-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111799951
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-phenylsulfanylethyl)guanidine
CID 111033104
1,1-diethyl-2-(2-phenylsulfanylethyl)guanidine
CID 111033060
1-(4-ethylphenyl)-2-(2-pyridin-2-ylethyl)guanidine
CID 111024696
3-[[amino-(4-ethylanilino)methylidene]amino]-N-benzylpropanamide;hydroiodide
CID 111092279
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
1-(4-ethylphenyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111801523
1-(2-phenylsulfanylethyl)-2-propylguanidine;hydroiodide
CID 110911978

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine (CID 111033070) is 1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine is CCc1ccc(N/C(N)=N/CCSc2ccccc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine?
The InChIKey is RDKXWLAHVDSEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-2-14-8-10-15(11-9-14)20-17(18)19-12-13-21-16-6-4-3-5-7-16/h3-11H,2,12-13H2,1H3,(H3,18,19,20).
What are the key properties of 1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine?
1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine has a molecular weight of 299.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111033070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).