2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine

C14H20F3N3OS — CID 111344939

IUPAC2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCSC)NCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3OS/c1-18-13(20-9-10-22-2)19-8-7-11-3-5-12(6-4-11)21-14(15,16)17/h3-6H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyHPZWSSGVTXLUBO-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.66
Rot. Bonds7

About 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine

2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine (PubChem CID 111344939) has the molecular formula C14H20F3N3OS and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
PubChem CID111344939
Molecular FormulaC14H20F3N3OS
Molecular Weight335.40 g/mol
Exact Mass335.13
IUPAC Name2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
SMILESC/N=C(\NCCSC)NCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H20F3N3OS/c1-18-13(20-9-10-22-2)19-8-7-11-3-5-12(6-4-11)21-14(15,16)17/h3-6H,7-10H2,1-2H3,(H2,18,19,20)
InChIKeyHPZWSSGVTXLUBO-UHFFFAOYSA-N
XLogP2.66
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111180341
1-(cyclopropylmethyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111867838
1-[2-(4-butoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344883
1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111943966
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111932151
2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111059502
2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377039
1-[3-(4-chlorophenyl)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111343921
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111346130
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111169337
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345117
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine (CID 111344939) is 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine is C/N=C(\NCCSC)NCCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The InChIKey is HPZWSSGVTXLUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3OS/c1-18-13(20-9-10-22-2)19-8-7-11-3-5-12(6-4-11)21-14(15,16)17/h3-6H,7-10H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine has a molecular weight of 335.40 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine is sourced from PubChem (CID 111344939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).