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

C21H30N4O2S2 — CID 111677622

IUPAC2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H30N4O2S2/c1-5-22-21(23-15-17(2)28-19-12-7-6-8-13-19)24-16-18-11-9-10-14-20(18)29(26,27)25(3)4/h6-14,17H,5,15-16H2,1-4H3,(H2,22,23,24)
InChIKeyAZVWYSLWZUWFPI-UHFFFAOYSA-N
MW434.63 g/mol
LogP3.17
Rot. Bonds9

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

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111677622) has the molecular formula C21H30N4O2S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
PubChem CID111677622
Molecular FormulaC21H30N4O2S2
Molecular Weight434.63 g/mol
Exact Mass434.18
IUPAC Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H30N4O2S2/c1-5-22-21(23-15-17(2)28-19-12-7-6-8-13-19)24-16-18-11-9-10-14-20(18)29(26,27)25(3)4/h6-14,17H,5,15-16H2,1-4H3,(H2,22,23,24)
InChIKeyAZVWYSLWZUWFPI-UHFFFAOYSA-N
XLogP3.17
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676886
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685080
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111947985
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203938
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022049
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359857
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022048
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-hexylguanidine
CID 111160691
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677184
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 110976483
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677183

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine (CID 111677622) is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCC(C)Sc1ccccc1.
What is the InChIKey of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is AZVWYSLWZUWFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S2/c1-5-22-21(23-15-17(2)28-19-12-7-6-8-13-19)24-16-18-11-9-10-14-20(18)29(26,27)25(3)4/h6-14,17H,5,15-16H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine?
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 434.63 g/mol, XLogP of 3.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111677622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).