1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

C17H21F3N4OS — CID 111894123

IUPAC1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCc1sccc1C
InChIInChI=1S/C17H21F3N4OS/c1-3-21-16(24-10-14-12(2)6-7-26-14)23-9-13-4-5-15(22-8-13)25-11-17(18,19)20/h4-8H,3,9-11H2,1-2H3,(H2,21,23,24)
InChIKeyXFUJYTSTRCFSDR-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.65
Rot. Bonds7

About 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111894123) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111894123
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCc1sccc1C
InChIInChI=1S/C17H21F3N4OS/c1-3-21-16(24-10-14-12(2)6-7-26-14)23-9-13-4-5-15(22-8-13)25-11-17(18,19)20/h4-8H,3,9-11H2,1-2H3,(H2,21,23,24)
InChIKeyXFUJYTSTRCFSDR-UHFFFAOYSA-N
XLogP3.65
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-methylthiophen-2-yl)methyl]-2-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111893255
2-[[6-(2,6-dimethoxyphenoxy)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893050
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111216249
1-ethyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111393771
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871401
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894124
1-ethyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111013167
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111893015
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111702263
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111894083
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110971489

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine (CID 111894123) is 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(OCC(F)(F)F)nc1)NCc1sccc1C.
What is the InChIKey of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is XFUJYTSTRCFSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-3-21-16(24-10-14-12(2)6-7-26-14)23-9-13-4-5-15(22-8-13)25-11-17(18,19)20/h4-8H,3,9-11H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 386.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111894123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).