1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C17H21F3N4S — CID 111777062

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1sc(C)nc1C
InChIInChI=1S/C17H21F3N4S/c1-4-21-16(23-10-15-11(2)24-12(3)25-15)22-9-13-5-7-14(8-6-13)17(18,19)20/h5-8H,4,9-10H2,1-3H3,(H2,21,22,23)
InChIKeyLUIKMVSCAZZEIB-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.03
Rot. Bonds5

About 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111777062) has the molecular formula C17H21F3N4S and a molecular weight of 370.44 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111777062
Molecular FormulaC17H21F3N4S
Molecular Weight370.44 g/mol
Exact Mass370.14
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1sc(C)nc1C
InChIInChI=1S/C17H21F3N4S/c1-4-21-16(23-10-15-11(2)24-12(3)25-15)22-9-13-5-7-14(8-6-13)17(18,19)20/h5-8H,4,9-10H2,1-3H3,(H2,21,22,23)
InChIKeyLUIKMVSCAZZEIB-UHFFFAOYSA-N
XLogP4.03
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111763616
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111776874
2-[(5-bromothiophen-3-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119163270
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111774163
2-[(4-chlorophenyl)methyl]-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-ethylguanidine
CID 111760703
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111776033
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421289
2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111977669
1-ethyl-3-[[2-(hydroxymethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420779
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420195
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
CID 91646274
N-ethyl-2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111421175

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111777062) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1sc(C)nc1C.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is LUIKMVSCAZZEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4S/c1-4-21-16(23-10-15-11(2)24-12(3)25-15)22-9-13-5-7-14(8-6-13)17(18,19)20/h5-8H,4,9-10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 370.44 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethyl-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111777062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).