3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C18H25FN4OS — CID 109454626

IUPAC3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCc1ccc(F)cc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C18H25FN4OS/c1-13(24-4)17-22-16(12-25-17)11-23(3)18(20-2)21-10-9-14-5-7-15(19)8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H,20,21)
InChIKeyQBTZAFOEEAHBMI-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.24
Rot. Bonds7

About 3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109454626) has the molecular formula C18H25FN4OS and a molecular weight of 364.49 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109454626
Molecular FormulaC18H25FN4OS
Molecular Weight364.49 g/mol
Exact Mass364.17
IUPAC Name3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCc1ccc(F)cc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C18H25FN4OS/c1-13(24-4)17-22-16(12-25-17)11-23(3)18(20-2)21-10-9-14-5-7-15(19)8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H,20,21)
InChIKeyQBTZAFOEEAHBMI-UHFFFAOYSA-N
XLogP3.24
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456765
3-[2-(6-chloro-3-pyridinyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455281
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 109456959
3-[2-(5-fluoro-1H-indol-3-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454513
3-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456723
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
3-[(3-fluorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455691
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
3-[2-(cyclohexen-1-yl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456750
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine
CID 109455970
3-[2-(2-fluorophenyl)sulfonylethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454538
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine
CID 109456052

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109454626) is 3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is C/N=C(/NCCc1ccc(F)cc1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is QBTZAFOEEAHBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4OS/c1-13(24-4)17-22-16(12-25-17)11-23(3)18(20-2)21-10-9-14-5-7-15(19)8-6-14/h5-8,12-13H,9-11H2,1-4H3,(H,20,21).
What are the key properties of 3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 364.49 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109454626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).