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

C15H16F4N4S — CID 111617776

IUPAC1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H16F4N4S/c1-2-20-14(21-7-10-3-5-11(16)6-4-10)22-8-13-23-12(9-24-13)15(17,18)19/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22)
InChIKeyGTLQZHFENPBGPB-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.56
Rot. Bonds5

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

1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111617776) has the molecular formula C15H16F4N4S and a molecular weight of 360.38 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111617776
Molecular FormulaC15H16F4N4S
Molecular Weight360.38 g/mol
Exact Mass360.10
IUPAC Name1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)cc1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H16F4N4S/c1-2-20-14(21-7-10-3-5-11(16)6-4-10)22-8-13-23-12(9-24-13)15(17,18)19/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22)
InChIKeyGTLQZHFENPBGPB-UHFFFAOYSA-N
XLogP3.56
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.56
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

2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615931
1-ethyl-2-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615216
2-[(3-chloro-4-fluorophenyl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616262
N-(2-amino-2-oxoethyl)-4-[[[ethylamino-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methylamino]methylidene]amino]methyl]benzamide
CID 111617954
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616010
1-ethyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]guanidine
CID 111832733
2-[(5-bromothiophen-2-yl)methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617275
1-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615114
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687849
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615408
1-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616682
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111835703

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111617776) is 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)cc1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is GTLQZHFENPBGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4N4S/c1-2-20-14(21-7-10-3-5-11(16)6-4-10)22-8-13-23-12(9-24-13)15(17,18)19/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 360.38 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111617776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).