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

C17H20F3N3OS — CID 111893745

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OCC(F)(F)F)NCc1sccc1C
InChIInChI=1S/C17H20F3N3OS/c1-12-7-8-25-15(12)10-23-16(21-2)22-9-13-5-3-4-6-14(13)24-11-17(18,19)20/h3-8H,9-11H2,1-2H3,(H2,21,22,23)
InChIKeyKHPUKCQXNATBOY-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.86
Rot. Bonds6

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

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111893745) has the molecular formula C17H20F3N3OS and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111893745
Molecular FormulaC17H20F3N3OS
Molecular Weight371.43 g/mol
Exact Mass371.13
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1OCC(F)(F)F)NCc1sccc1C
InChIInChI=1S/C17H20F3N3OS/c1-12-7-8-25-15(12)10-23-16(21-2)22-9-13-5-3-4-6-14(13)24-11-17(18,19)20/h3-8H,9-11H2,1-2H3,(H2,21,22,23)
InChIKeyKHPUKCQXNATBOY-UHFFFAOYSA-N
XLogP3.86
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.86
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-[[2-(2,2,2-trifluoroethoxy)phenyl]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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111893745) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1OCC(F)(F)F)NCc1sccc1C.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is KHPUKCQXNATBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3OS/c1-12-7-8-25-15(12)10-23-16(21-2)22-9-13-5-3-4-6-14(13)24-11-17(18,19)20/h3-8H,9-11H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 371.43 g/mol, XLogP of 3.86, 6 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-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111893745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).