2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C16H18F3N3S — CID 111420879

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccc(C)s1
InChIInChI=1S/C16H18F3N3S/c1-11-3-8-14(23-11)10-22-15(20-2)21-9-12-4-6-13(7-5-12)16(17,18)19/h3-8H,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyLEAKVXZLQZFEQV-UHFFFAOYSA-N
MW341.40 g/mol
LogP3.94
Rot. Bonds4

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111420879) has the molecular formula C16H18F3N3S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111420879
Molecular FormulaC16H18F3N3S
Molecular Weight341.40 g/mol
Exact Mass341.12
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccc(C)s1
InChIInChI=1S/C16H18F3N3S/c1-11-3-8-14(23-11)10-22-15(20-2)21-9-12-4-6-13(7-5-12)16(17,18)19/h3-8H,9-10H2,1-2H3,(H2,20,21,22)
InChIKeyLEAKVXZLQZFEQV-UHFFFAOYSA-N
XLogP3.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-bromophenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111875709
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420952
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965358
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897700
2-methyl-N-[4-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111898207
2-methyl-1-prop-2-ynyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111419988
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111601596
1-tert-butyl-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110967349
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419987
1-[(3-bromophenyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111883453

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111420879) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccc(C)s1.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is LEAKVXZLQZFEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3S/c1-11-3-8-14(23-11)10-22-15(20-2)21-9-12-4-6-13(7-5-12)16(17,18)19/h3-8H,9-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 341.40 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111420879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).