2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine

C16H15ClF3N3S — CID 18751593

IUPAC2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCSc1ccc(Cl)c(/N=C(\N)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15ClF3N3S/c1-2-24-12-6-7-13(17)14(9-12)23-15(21)22-11-5-3-4-10(8-11)16(18,19)20/h3-9H,2H2,1H3,(H3,21,22,23)
InChIKeyMHYAAHMUSJJPOV-UHFFFAOYSA-N
MW373.83 g/mol
LogP5.53
Rot. Bonds4

About 2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine

2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 18751593) has the molecular formula C16H15ClF3N3S and a molecular weight of 373.83 g/mol. Its IUPAC name is 2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID18751593
Molecular FormulaC16H15ClF3N3S
Molecular Weight373.83 g/mol
Exact Mass373.06
IUPAC Name2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCSc1ccc(Cl)c(/N=C(\N)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H15ClF3N3S/c1-2-24-12-6-7-13(17)14(9-12)23-15(21)22-11-5-3-4-10(8-11)16(18,19)20/h3-9H,2H2,1H3,(H3,21,22,23)
InChIKeyMHYAAHMUSJJPOV-UHFFFAOYSA-N
XLogP5.53
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.83
LogP ≤ 55.53
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine (CID 18751593) is 2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine is CCSc1ccc(Cl)c(/N=C(\N)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is MHYAAHMUSJJPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3S/c1-2-24-12-6-7-13(17)14(9-12)23-15(21)22-11-5-3-4-10(8-11)16(18,19)20/h3-9H,2H2,1H3,(H3,21,22,23).
What are the key properties of 2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 373.83 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-ethylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 18751593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).