2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine

C15H13BrF3N3S — CID 18752103

IUPAC2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCSc1ccc(Br)c(/N=C(\N)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H13BrF3N3S/c1-23-11-5-6-12(16)13(8-11)22-14(20)21-10-4-2-3-9(7-10)15(17,18)19/h2-8H,1H3,(H3,20,21,22)
InChIKeyKDVSEWNDMCATFU-UHFFFAOYSA-N
MW404.26 g/mol
LogP5.25
Rot. Bonds3

About 2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine

2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 18752103) has the molecular formula C15H13BrF3N3S and a molecular weight of 404.26 g/mol. Its IUPAC name is 2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID18752103
Molecular FormulaC15H13BrF3N3S
Molecular Weight404.26 g/mol
Exact Mass403.00
IUPAC Name2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCSc1ccc(Br)c(/N=C(\N)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H13BrF3N3S/c1-23-11-5-6-12(16)13(8-11)22-14(20)21-10-4-2-3-9(7-10)15(17,18)19/h2-8H,1H3,(H3,20,21,22)
InChIKeyKDVSEWNDMCATFU-UHFFFAOYSA-N
XLogP5.25
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.26
LogP ≤ 55.25
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

2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-methylsulfanylphenyl)guanidine
CID 174349130
2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 174364241
2-[2-(2-bromoethylsulfanyl)phenyl]-1-[3-(trifluoromethyl)phenyl]guanidine
CID 54570464
2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751574
2-tert-butyl-1-[3-(trifluoromethyl)phenyl]guanidine
CID 62378697
1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine
CID 18751640
N-(3-methylsulfanylphenyl)-3-(trifluoromethyl)benzamide
CID 2665623
2-[2-(2-bromoethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
CID 54051754
1-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylguanidine
CID 22120056
2-[2-(2-chloroethylsulfanyl)phenyl]-1-(3-methylsulfanylphenyl)guanidine
CID 54302430
N-(3-methylsulfanylphenyl)-4-(trifluoromethyl)benzamide
CID 8003067
methyl N'-ethyl-N-[3-(trifluoromethyl)phenyl]carbamimidothioate
CID 162601892

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine (CID 18752103) is 2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine is CSc1ccc(Br)c(/N=C(\N)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is KDVSEWNDMCATFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3S/c1-23-11-5-6-12(16)13(8-11)22-14(20)21-10-4-2-3-9(7-10)15(17,18)19/h2-8H,1H3,(H3,20,21,22).
What are the key properties of 2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 404.26 g/mol, XLogP of 5.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 18752103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).