1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C18H20F3N5OS — CID 111871749

IUPAC1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCc1cn2ccsc2n1
InChIInChI=1S/C18H20F3N5OS/c1-2-22-16(24-10-14-11-26-7-8-28-17(26)25-14)23-9-13-3-5-15(6-4-13)27-12-18(19,20)21/h3-8,11H,2,9-10,12H2,1H3,(H2,22,23,24)
InChIKeyZEQOPSWTVABGKU-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.59
Rot. Bonds7

About 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111871749) has the molecular formula C18H20F3N5OS and a molecular weight of 411.45 g/mol. Its IUPAC name is 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111871749
Molecular FormulaC18H20F3N5OS
Molecular Weight411.45 g/mol
Exact Mass411.13
IUPAC Name1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCc1cn2ccsc2n1
InChIInChI=1S/C18H20F3N5OS/c1-2-22-16(24-10-14-11-26-7-8-28-17(26)25-14)23-9-13-3-5-15(6-4-13)27-12-18(19,20)21/h3-8,11H,2,9-10,12H2,1H3,(H2,22,23,24)
InChIKeyZEQOPSWTVABGKU-UHFFFAOYSA-N
XLogP3.59
TPSA62.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.59
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'}

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Related Compounds

1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871748
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111243953
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111410987
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111358950
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111229277
1-ethyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111602056
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871607
1-tert-butyl-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 110965922
1-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872440
tert-butyl N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111872665
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111593007
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111872422

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111871749) is 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCC(F)(F)F)cc1)NCc1cn2ccsc2n1.
What is the InChIKey of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is ZEQOPSWTVABGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N5OS/c1-2-22-16(24-10-14-11-26-7-8-28-17(26)25-14)23-9-13-3-5-15(6-4-13)27-12-18(19,20)21/h3-8,11H,2,9-10,12H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 411.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111871749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).