2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine

C21H26F3N3OS — CID 111892695

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1sccc1C)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C21H26F3N3OS/c1-15-6-11-29-18(15)13-26-19(25-2)27-14-20(7-9-28-10-8-20)16-4-3-5-17(12-16)21(22,23)24/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyYUDMWMAIDYJIIO-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.49
Rot. Bonds5

About 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine (PubChem CID 111892695) has the molecular formula C21H26F3N3OS and a molecular weight of 425.52 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
PubChem CID111892695
Molecular FormulaC21H26F3N3OS
Molecular Weight425.52 g/mol
Exact Mass425.17
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
SMILESC/N=C(\NCc1sccc1C)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C21H26F3N3OS/c1-15-6-11-29-18(15)13-26-19(25-2)27-14-20(7-9-28-10-8-20)16-4-3-5-17(12-16)21(22,23)24/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,25,26,27)
InChIKeyYUDMWMAIDYJIIO-UHFFFAOYSA-N
XLogP4.49
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267316
1-cyclopropyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110934549
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111606815
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687257
N-tert-butyl-2-[[N'-methyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385087
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111525171
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111138889
1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893044
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 110982456
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687382

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine (CID 111892695) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine is C/N=C(\NCc1sccc1C)NCC1(c2cccc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The InChIKey is YUDMWMAIDYJIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3OS/c1-15-6-11-29-18(15)13-26-19(25-2)27-14-20(7-9-28-10-8-20)16-4-3-5-17(12-16)21(22,23)24/h3-6,11-12H,7-10,13-14H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine has a molecular weight of 425.52 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111892695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).