1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

C18H30N4O3S2 — CID 111833655

IUPAC1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCCOc1ccccc1)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C18H30N4O3S2/c1-2-19-18(20-9-6-13-25-17-7-4-3-5-8-17)21-10-16-27(23,24)22-11-14-26-15-12-22/h3-5,7-8H,2,6,9-16H2,1H3,(H2,19,20,21)
InChIKeyVWVRHMPEPAPCRP-UHFFFAOYSA-N
MW414.60 g/mol
LogP1.39
Rot. Bonds10

About 1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (PubChem CID 111833655) has the molecular formula C18H30N4O3S2 and a molecular weight of 414.60 g/mol. Its IUPAC name is 1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
PubChem CID111833655
Molecular FormulaC18H30N4O3S2
Molecular Weight414.60 g/mol
Exact Mass414.18
IUPAC Name1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESCCN/C(=N\CCCOc1ccccc1)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C18H30N4O3S2/c1-2-19-18(20-9-6-13-25-17-7-4-3-5-8-17)21-10-16-27(23,24)22-11-14-26-15-12-22/h3-5,7-8H,2,6,9-16H2,1H3,(H2,19,20,21)
InChIKeyVWVRHMPEPAPCRP-UHFFFAOYSA-N
XLogP1.39
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833654
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982711
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(3-phenoxypropyl)guanidine
CID 111417447
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982710
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833378
1-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833531
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 109418666
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833125
1-ethyl-3-(2-morpholin-4-ylethyl)-2-(3-phenoxypropyl)guanidine
CID 111187479
1-ethyl-2-(2-methylpropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833200
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 111787682
1-ethyl-2-[3-[ethyl(methylsulfonyl)amino]propyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006676

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (CID 111833655) is 1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is CCN/C(=N\CCCOc1ccccc1)NCCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is VWVRHMPEPAPCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S2/c1-2-19-18(20-9-6-13-25-17-7-4-3-5-8-17)21-10-16-27(23,24)22-11-14-26-15-12-22/h3-5,7-8H,2,6,9-16H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 414.60 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 111833655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).