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

C19H31IN4O3S2 — CID 111982710

IUPAC1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCS(=O)(=O)N1CCSCC1.I
InChIInChI=1S/C19H30N4O3S2.HI/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);1H
InChIKeyPZIZLCCQJCYTOG-UHFFFAOYSA-N
MW554.52 g/mol
LogP2.30
Rot. Bonds10

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

1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (PubChem CID 111982710) has the molecular formula C19H31IN4O3S2 and a molecular weight of 554.52 g/mol. Its IUPAC name is 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
PubChem CID111982710
Molecular FormulaC19H31IN4O3S2
Molecular Weight554.52 g/mol
Exact Mass554.09
IUPAC Name1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
SMILESC=CCOc1ccccc1C/N=C(\NCC)NCCS(=O)(=O)N1CCSCC1.I
InChIInChI=1S/C19H30N4O3S2.HI/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);1H
InChIKeyPZIZLCCQJCYTOG-UHFFFAOYSA-N
XLogP2.30
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.52
LogP ≤ 52.30
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': 'iodine', '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
CID 111982711
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
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982547
1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983178
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-2-(3-phenoxypropyl)-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111833655
1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555665
1-[2-(benzenesulfinyl)ethyl]-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111983168
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide (CID 111982710) is 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide is C=CCOc1ccccc1C/N=C(\NCC)NCCS(=O)(=O)N1CCSCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
The InChIKey is PZIZLCCQJCYTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3S2.HI/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);1H.
What are the key properties of 1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide has a molecular weight of 554.52 g/mol, XLogP of 2.30, 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;hydroiodide is sourced from PubChem (CID 111982710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).