1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine

C16H16ClF3N4S — CID 162534720

IUPAC1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine
SMILESCSc1ccc(Cl)c(/N=C(\N)N(C)c2cc(N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H16ClF3N4S/c1-24(11-6-9(16(18,19)20)5-10(21)7-11)15(22)23-14-8-12(25-2)3-4-13(14)17/h3-8H,21H2,1-2H3,(H2,22,23)
InChIKeyCLVHZMVNXHOMOS-UHFFFAOYSA-N
MW388.85 g/mol
LogP4.75
Rot. Bonds3

About 1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine

1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine (PubChem CID 162534720) has the molecular formula C16H16ClF3N4S and a molecular weight of 388.85 g/mol. Its IUPAC name is 1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine.

Molecular Properties

Compound Name1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine
PubChem CID162534720
Molecular FormulaC16H16ClF3N4S
Molecular Weight388.85 g/mol
Exact Mass388.07
IUPAC Name1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine
SMILESCSc1ccc(Cl)c(/N=C(\N)N(C)c2cc(N)cc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H16ClF3N4S/c1-24(11-6-9(16(18,19)20)5-10(21)7-11)15(22)23-14-8-12(25-2)3-4-13(14)17/h3-8H,21H2,1-2H3,(H2,22,23)
InChIKeyCLVHZMVNXHOMOS-UHFFFAOYSA-N
XLogP4.75
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine?
The IUPAC name of 1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine (CID 162534720) is 1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine.
What is the SMILES notation for 1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine?
The canonical SMILES for 1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine is CSc1ccc(Cl)c(/N=C(\N)N(C)c2cc(N)cc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine?
The InChIKey is CLVHZMVNXHOMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF3N4S/c1-24(11-6-9(16(18,19)20)5-10(21)7-11)15(22)23-14-8-12(25-2)3-4-13(14)17/h3-8H,21H2,1-2H3,(H2,22,23).
What are the key properties of 1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine?
1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine has a molecular weight of 388.85 g/mol, XLogP of 4.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(trifluoromethyl)phenyl]-2-(2-chloro-5-methylsulfanylphenyl)-1-methylguanidine is sourced from PubChem (CID 162534720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).