1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C21H27F2IN4S — CID 111902232

IUPAC1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C21H26F2N4S.HI/c1-2-24-21(26-15-17-13-18(22)5-8-20(17)23)25-14-16-3-6-19(7-4-16)27-9-11-28-12-10-27;/h3-8,13H,2,9-12,14-15H2,1H3,(H2,24,25,26);1H
InChIKeyOEUHKYYBIJCIIZ-UHFFFAOYSA-N
MW532.44 g/mol
LogP4.39
Rot. Bonds6

About 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111902232) has the molecular formula C21H27F2IN4S and a molecular weight of 532.44 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111902232
Molecular FormulaC21H27F2IN4S
Molecular Weight532.44 g/mol
Exact Mass532.10
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCc1cc(F)ccc1F.I
InChIInChI=1S/C21H26F2N4S.HI/c1-2-24-21(26-15-17-13-18(22)5-8-20(17)23)25-14-16-3-6-19(7-4-16)27-9-11-28-12-10-27;/h3-8,13H,2,9-12,14-15H2,1H3,(H2,24,25,26);1H
InChIKeyOEUHKYYBIJCIIZ-UHFFFAOYSA-N
XLogP4.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.44
LogP ≤ 54.39
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'}

Analyze 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111902075
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902198
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111902212
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111535277
4-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111902500
1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471904
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902562
1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111126434
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111901666
1-cyclopentyl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992225
1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110945664

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111902232) is 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCc1cc(F)ccc1F.I.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is OEUHKYYBIJCIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4S.HI/c1-2-24-21(26-15-17-13-18(22)5-8-20(17)23)25-14-16-3-6-19(7-4-16)27-9-11-28-12-10-27;/h3-8,13H,2,9-12,14-15H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 532.44 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111902232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).