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

C13H21F3N4OS — CID 111688468

IUPAC1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCOC)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H21F3N4OS/c1-3-17-12(18-6-4-8-21-2)19-7-5-11-20-10(9-22-11)13(14,15)16/h9H,3-8H2,1-2H3,(H2,17,18,19)
InChIKeyFYQCPBFNEYNFRN-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.30
Rot. Bonds8

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

1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111688468) has the molecular formula C13H21F3N4OS and a molecular weight of 338.40 g/mol. Its IUPAC name is 1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111688468
Molecular FormulaC13H21F3N4OS
Molecular Weight338.40 g/mol
Exact Mass338.14
IUPAC Name1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCOC)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H21F3N4OS/c1-3-17-12(18-6-4-8-21-2)19-7-5-11-20-10(9-22-11)13(14,15)16/h9H,3-8H2,1-2H3,(H2,17,18,19)
InChIKeyFYQCPBFNEYNFRN-UHFFFAOYSA-N
XLogP2.30
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688467
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 111548101
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-ethyl-2-(3-phenoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687783
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689742
1-ethyl-2-[3-(2-phenylethoxy)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689072
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-3-(3-methoxypropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615404
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689144
1-ethyl-2-(3-pyrazol-1-ylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689665

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111688468) is 1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\CCCOC)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is FYQCPBFNEYNFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4OS/c1-3-17-12(18-6-4-8-21-2)19-7-5-11-20-10(9-22-11)13(14,15)16/h9H,3-8H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 338.40 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111688468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).