2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine

C20H24N4S — CID 111676892

IUPAC2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H24N4S/c1-3-22-20(24-15-18-9-7-8-17(12-18)13-21)23-14-16(2)25-19-10-5-4-6-11-19/h4-12,16H,3,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyOXNOLYRVTDYAMQ-UHFFFAOYSA-N
MW352.51 g/mol
LogP3.79
Rot. Bonds7

About 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine

2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111676892) has the molecular formula C20H24N4S and a molecular weight of 352.51 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111676892
Molecular FormulaC20H24N4S
Molecular Weight352.51 g/mol
Exact Mass352.17
IUPAC Name2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1cccc(C#N)c1)NCC(C)Sc1ccccc1
InChIInChI=1S/C20H24N4S/c1-3-22-20(24-15-18-9-7-8-17(12-18)13-21)23-14-16(2)25-19-10-5-4-6-11-19/h4-12,16H,3,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyOXNOLYRVTDYAMQ-UHFFFAOYSA-N
XLogP3.79
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.51
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111677156
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
2-[(3-cyanophenyl)methyl]-1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]guanidine
CID 109493385
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111850341
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677184
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111990536
2-[(3-cyanophenyl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110979920
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677183
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930955
2-[(3-cyanophenyl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896149

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine (CID 111676892) is 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\Cc1cccc(C#N)c1)NCC(C)Sc1ccccc1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is OXNOLYRVTDYAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4S/c1-3-22-20(24-15-18-9-7-8-17(12-18)13-21)23-14-16(2)25-19-10-5-4-6-11-19/h4-12,16H,3,14-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 352.51 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111676892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).