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

C17H19F3N4S — CID 111617167

IUPAC1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NC1CC1c1ccccc1
InChIInChI=1S/C17H19F3N4S/c1-2-21-16(22-9-15-24-14(10-25-15)17(18,19)20)23-13-8-12(13)11-6-4-3-5-7-11/h3-7,10,12-13H,2,8-9H2,1H3,(H2,21,22,23)
InChIKeyPSEUQRDJYZRTNN-UHFFFAOYSA-N
MW368.43 g/mol
LogP3.77
Rot. Bonds5

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

1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111617167) has the molecular formula C17H19F3N4S and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111617167
Molecular FormulaC17H19F3N4S
Molecular Weight368.43 g/mol
Exact Mass368.13
IUPAC Name1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NC1CC1c1ccccc1
InChIInChI=1S/C17H19F3N4S/c1-2-21-16(22-9-15-24-14(10-25-15)17(18,19)20)23-13-8-12(13)11-6-4-3-5-7-11/h3-7,10,12-13H,2,8-9H2,1H3,(H2,21,22,23)
InChIKeyPSEUQRDJYZRTNN-UHFFFAOYSA-N
XLogP3.77
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.77
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-methyl-1-(2-phenylcyclopropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687893
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111794790
1-ethyl-3-(2-phenylcyclopropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111259689
1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109459411
1,2-diethyl-3-(2-phenylcyclopropyl)guanidine
CID 47091817
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111791685
1-ethyl-3-(2-hydroxy-3-phenylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111987394
1-ethyl-3-[2-(N-methylanilino)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617190
1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617515
1-ethyl-3-[3-(N-methylanilino)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616240
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617450
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617438

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111617167) is 1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NC1CC1c1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is PSEUQRDJYZRTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4S/c1-2-21-16(22-9-15-24-14(10-25-15)17(18,19)20)23-13-8-12(13)11-6-4-3-5-7-11/h3-7,10,12-13H,2,8-9H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 368.43 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylcyclopropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111617167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).