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

C19H20F3N5O2S — CID 111688740

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H20F3N5O2S/c1-2-23-18(24-8-7-15-26-14(11-30-15)19(20,21)22)25-9-10-27-16(28)12-5-3-4-6-13(12)17(27)29/h3-6,11H,2,7-10H2,1H3,(H2,23,24,25)
InChIKeyQXQWDFGKTGXSBE-UHFFFAOYSA-N
MW439.46 g/mol
LogP2.56
Rot. Bonds7

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

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111688740) has the molecular formula C19H20F3N5O2S and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111688740
Molecular FormulaC19H20F3N5O2S
Molecular Weight439.46 g/mol
Exact Mass439.13
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H20F3N5O2S/c1-2-23-18(24-8-7-15-26-14(11-30-15)19(20,21)22)25-9-10-27-16(28)12-5-3-4-6-13(12)17(27)29/h3-6,11H,2,7-10H2,1H3,(H2,23,24,25)
InChIKeyQXQWDFGKTGXSBE-UHFFFAOYSA-N
XLogP2.56
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanoate
CID 111689146
N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111688479
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689398
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111689365
N-[4-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111688848
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688727
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 109404473
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689665
1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687783

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111688740) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is QXQWDFGKTGXSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2S/c1-2-23-18(24-8-7-15-26-14(11-30-15)19(20,21)22)25-9-10-27-16(28)12-5-3-4-6-13(12)17(27)29/h3-6,11H,2,7-10H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 439.46 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111688740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).