2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C15H16F3N3OS — CID 111848165

IUPAC2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C15H16F3N3OS/c1-19-14(20-8-11-6-7-23-10-11)21-9-12-4-2-3-5-13(12)22-15(16,17)18/h2-7,10H,8-9H2,1H3,(H2,19,20,21)
InChIKeyDZCMIXUKXOCORB-UHFFFAOYSA-N
MW343.37 g/mol
LogP3.51
Rot. Bonds5

About 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111848165) has the molecular formula C15H16F3N3OS and a molecular weight of 343.37 g/mol. Its IUPAC name is 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111848165
Molecular FormulaC15H16F3N3OS
Molecular Weight343.37 g/mol
Exact Mass343.10
IUPAC Name2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C15H16F3N3OS/c1-19-14(20-8-11-6-7-23-10-11)21-9-12-4-2-3-5-13(12)22-15(16,17)18/h2-7,10H,8-9H2,1H3,(H2,19,20,21)
InChIKeyDZCMIXUKXOCORB-UHFFFAOYSA-N
XLogP3.51
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.51
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'}

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Related Compounds

2-methyl-1-[[2-(2-methylpropoxy)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111938831
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848309
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111939087
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847922
1-tert-butyl-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110967046
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847579
N-methyl-4-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111848091
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847476
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848176
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111848165) is 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1ccsc1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is DZCMIXUKXOCORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3OS/c1-19-14(20-8-11-6-7-23-10-11)21-9-12-4-2-3-5-13(12)22-15(16,17)18/h2-7,10H,8-9H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 343.37 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111848165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).