2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C21H21F3N4OS — CID 111871929

IUPAC2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H21F3N4OS/c1-25-20(26-11-15-7-9-17(10-8-15)29-14-21(22,23)24)27-12-19-28-18(13-30-19)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H2,25,26,27)
InChIKeyYSNWTQLXWAPCQW-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.62
Rot. Bonds7

About 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111871929) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111871929
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCc1nc(-c2ccccc2)cs1
InChIInChI=1S/C21H21F3N4OS/c1-25-20(26-11-15-7-9-17(10-8-15)29-14-21(22,23)24)27-12-19-28-18(13-30-19)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H2,25,26,27)
InChIKeyYSNWTQLXWAPCQW-UHFFFAOYSA-N
XLogP4.62
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.62
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

N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55842822
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
2-methyl-1-(3-phenoxypropyl)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111418590
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111607082
1-(cyclopropylmethyl)-2-methyl-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111869549
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111871103
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111552681
tert-butyl N-[2-[[N'-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111884901
1-(2-methoxy-2-phenylethyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111870889
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260346
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871682

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111871929) is 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(OCC(F)(F)F)cc1)NCc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is YSNWTQLXWAPCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-25-20(26-11-15-7-9-17(10-8-15)29-14-21(22,23)24)27-12-19-28-18(13-30-19)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 434.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111871929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).