1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine

C18H32N4O2S2 — CID 111987659

IUPAC1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NCCS(=O)(=O)N(CC)CC
InChIInChI=1S/C18H32N4O2S2/c1-5-19-18(20-13-14-26(23,24)22(6-2)7-3)21-15-16(4)25-17-11-9-8-10-12-17/h8-12,16H,5-7,13-15H2,1-4H3,(H2,19,20,21)
InChIKeyXCTXEAKRCLVPFI-UHFFFAOYSA-N
MW400.61 g/mol
LogP2.39
Rot. Bonds11

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

1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine (PubChem CID 111987659) has the molecular formula C18H32N4O2S2 and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
PubChem CID111987659
Molecular FormulaC18H32N4O2S2
Molecular Weight400.61 g/mol
Exact Mass400.20
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Sc1ccccc1)NCCS(=O)(=O)N(CC)CC
InChIInChI=1S/C18H32N4O2S2/c1-5-19-18(20-13-14-26(23,24)22(6-2)7-3)21-15-16(4)25-17-11-9-8-10-12-17/h8-12,16H,5-7,13-15H2,1-4H3,(H2,19,20,21)
InChIKeyXCTXEAKRCLVPFI-UHFFFAOYSA-N
XLogP2.39
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.61
LogP ≤ 52.39
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

1-ethyl-2-(2-phenylsulfanylpropyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111676697
1-ethyl-2-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496122
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677157
N-[2-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111677179
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111987932
1-ethyl-3-(2-imidazol-1-ylethyl)-2-(2-phenylsulfanylpropyl)guanidine
CID 111676998
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677315
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111987590
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-propylguanidine
CID 111763409
N-cyclopropyl-4-[[N-ethyl-N'-(2-phenylsulfanylpropyl)carbamimidoyl]amino]butanamide
CID 111677534
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111982753
1-cyclopropyl-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111495561

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine (CID 111987659) is 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine is CCN/C(=N\CC(C)Sc1ccccc1)NCCS(=O)(=O)N(CC)CC.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine?
The InChIKey is XCTXEAKRCLVPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S2/c1-5-19-18(20-13-14-26(23,24)22(6-2)7-3)21-15-16(4)25-17-11-9-8-10-12-17/h8-12,16H,5-7,13-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine?
1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine has a molecular weight of 400.61 g/mol, XLogP of 2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine is sourced from PubChem (CID 111987659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).