1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H24F3IN4O3S2 — CID 109474912

IUPAC1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCC(F)(F)F.I
InChIInChI=1S/C15H23F3N4O3S2.HI/c1-2-19-14(20-6-5-15(16,17)18)21-11-12-3-4-13(26-12)27(23,24)22-7-9-25-10-8-22;/h3-4H,2,5-11H2,1H3,(H2,19,20,21);1H
InChIKeyGEEOUGCEPOEOKQ-UHFFFAOYSA-N
MW556.41 g/mol
LogP2.39
Rot. Bonds7

About 1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474912) has the molecular formula C15H24F3IN4O3S2 and a molecular weight of 556.41 g/mol. Its IUPAC name is 1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474912
Molecular FormulaC15H24F3IN4O3S2
Molecular Weight556.41 g/mol
Exact Mass556.03
IUPAC Name1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCC(F)(F)F.I
InChIInChI=1S/C15H23F3N4O3S2.HI/c1-2-19-14(20-6-5-15(16,17)18)21-11-12-3-4-13(26-12)27(23,24)22-7-9-25-10-8-22;/h3-4H,2,5-11H2,1H3,(H2,19,20,21);1H
InChIKeyGEEOUGCEPOEOKQ-UHFFFAOYSA-N
XLogP2.39
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 52.39
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'}

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Related Compounds

1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227506
1-butyl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149835
1-ethyl-3-pentyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111128601
1-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350297
1-(3-ethoxypropyl)-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111224019
1-butan-2-yl-3-ethyl-2-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110944017
N-ethyl-3-methyl-N'-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111143849
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228132
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
1,1-diethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111064256
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472953

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474912) is 1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)N2CCOCC2)s1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is GEEOUGCEPOEOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O3S2.HI/c1-2-19-14(20-6-5-15(16,17)18)21-11-12-3-4-13(26-12)27(23,24)22-7-9-25-10-8-22;/h3-4H,2,5-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 556.41 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).