1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C17H26F3IN4S — CID 109471904

IUPAC1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C17H25F3N4S.HI/c1-2-21-16(22-8-7-17(18,19)20)23-13-14-3-5-15(6-4-14)24-9-11-25-12-10-24;/h3-6H,2,7-13H2,1H3,(H2,21,22,23);1H
InChIKeyXAEDTJIIMMVSCZ-UHFFFAOYSA-N
MW502.39 g/mol
LogP3.87
Rot. Bonds6

About 1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471904) has the molecular formula C17H26F3IN4S and a molecular weight of 502.39 g/mol. Its IUPAC name is 1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471904
Molecular FormulaC17H26F3IN4S
Molecular Weight502.39 g/mol
Exact Mass502.09
IUPAC Name1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCCC(F)(F)F.I
InChIInChI=1S/C17H25F3N4S.HI/c1-2-21-16(22-8-7-17(18,19)20)23-13-14-3-5-15(6-4-14)24-9-11-25-12-10-24;/h3-6H,2,7-13H2,1H3,(H2,21,22,23);1H
InChIKeyXAEDTJIIMMVSCZ-UHFFFAOYSA-N
XLogP3.87
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111126434
1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110945664
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961558
N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383748
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111902232
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474496
1-cyclopentyl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992225
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111535277
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474497
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111655485
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111399102

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471904) is 1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is XAEDTJIIMMVSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4S.HI/c1-2-21-16(22-8-7-17(18,19)20)23-13-14-3-5-15(6-4-14)24-9-11-25-12-10-24;/h3-6H,2,7-13H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 502.39 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).