1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

C19H30N4O3S2 — CID 111982711

IUPAC1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C19H30N4O3S2/c1-3-12-26-18-8-6-5-7-17(18)16-22-19(20-4-2)21-9-15-28(24,25)23-10-13-27-14-11-23/h3,5-8H,1,4,9-16H2,2H3,(H2,20,21,22)
InChIKeyIRLFFOSYZBMVGL-UHFFFAOYSA-N
MW426.61 g/mol
LogP1.69
Rot. Bonds10

About 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (PubChem CID 111982711) has the molecular formula C19H30N4O3S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
PubChem CID111982711
Molecular FormulaC19H30N4O3S2
Molecular Weight426.61 g/mol
Exact Mass426.18
IUPAC Name1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C19H30N4O3S2/c1-3-12-26-18-8-6-5-7-17(18)16-22-19(20-4-2)21-9-15-28(24,25)23-10-13-27-14-11-23/h3,5-8H,1,4,9-16H2,2H3,(H2,20,21,22)
InChIKeyIRLFFOSYZBMVGL-UHFFFAOYSA-N
XLogP1.69
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982710
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982547
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982546
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833378
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983178
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833655
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111556352
1-ethyl-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833654
1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555665
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111555299
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833125

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (CID 111982711) is 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is C=CCOc1ccccc1C/N=C(\NCC)NCCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is IRLFFOSYZBMVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S2/c1-3-12-26-18-8-6-5-7-17(18)16-22-19(20-4-2)21-9-15-28(24,25)23-10-13-27-14-11-23/h3,5-8H,1,4,9-16H2,2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 426.61 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 111982711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).