3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine

C19H27FN4OS — CID 109456844

IUPAC3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H27FN4OS/c1-6-21-19(22-10-15-7-8-17(20)13(2)9-15)24(4)11-16-12-26-18(23-16)14(3)25-5/h7-9,12,14H,6,10-11H2,1-5H3,(H,21,22)
InChIKeyHHQWIYTWLWBGIP-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.90
Rot. Bonds7

About 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine

3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine (PubChem CID 109456844) has the molecular formula C19H27FN4OS and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
PubChem CID109456844
Molecular FormulaC19H27FN4OS
Molecular Weight378.52 g/mol
Exact Mass378.19
IUPAC Name3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H27FN4OS/c1-6-21-19(22-10-15-7-8-17(20)13(2)9-15)24(4)11-16-12-26-18(23-16)14(3)25-5/h7-9,12,14H,6,10-11H2,1-5H3,(H,21,22)
InChIKeyHHQWIYTWLWBGIP-UHFFFAOYSA-N
XLogP3.90
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.90
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-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109455812
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxy-3-methylphenyl)methyl]-1-methylguanidine
CID 109455918
3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455811
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-2-[(4-methoxyphenyl)methyl]-1-methylguanidine
CID 109455226
2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455553
3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-propylguanidine
CID 109456260
3-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109456627
2-[(2,5-dimethylfuran-3-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine
CID 109456184
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109456855
N-butan-2-yl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109456839
1-[4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 109456575
N-butyl-4-[[[ethylamino-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl-methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 109454843

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The IUPAC name of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine (CID 109456844) is 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine.
What is the SMILES notation for 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The canonical SMILES for 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine is CCN/C(=N\Cc1ccc(F)c(C)c1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
The InChIKey is HHQWIYTWLWBGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN4OS/c1-6-21-19(22-10-15-7-8-17(20)13(2)9-15)24(4)11-16-12-26-18(23-16)14(3)25-5/h7-9,12,14H,6,10-11H2,1-5H3,(H,21,22).
What are the key properties of 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine?
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine has a molecular weight of 378.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine is sourced from PubChem (CID 109456844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).