(2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate

C16H12F3N3S — CID 90770724

IUPAC(2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate
SMILES[H]/N=C(\Sc1ccccc1N)C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)11-5-3-4-10(8-11)12(9-20)15(22)23-14-7-2-1-6-13(14)21/h1-8,12,22H,21H2/b22-15-
InChIKeyZSSMCDACVPUGRU-JCMHNJIXSA-N
MW335.35 g/mol
LogP4.66
Rot. Bonds3

About (2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate

(2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate (PubChem CID 90770724) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is (2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate.

Molecular Properties

Compound Name(2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate
PubChem CID90770724
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name(2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate
SMILES[H]/N=C(\Sc1ccccc1N)C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)11-5-3-4-10(8-11)12(9-20)15(22)23-14-7-2-1-6-13(14)21/h1-8,12,22H,21H2/b22-15-
InChIKeyZSSMCDACVPUGRU-JCMHNJIXSA-N
XLogP4.66
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate?
The IUPAC name of (2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate (CID 90770724) is (2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate.
What is the SMILES notation for (2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate?
The canonical SMILES for (2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate is [H]/N=C(\Sc1ccccc1N)C(C#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate?
The InChIKey is ZSSMCDACVPUGRU-JCMHNJIXSA-N. The full InChI is InChI=1S/C16H12F3N3S/c17-16(18,19)11-5-3-4-10(8-11)12(9-20)15(22)23-14-7-2-1-6-13(14)21/h1-8,12,22H,21H2/b22-15-.
What are the key properties of (2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate?
(2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate has a molecular weight of 335.35 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate is sourced from PubChem (CID 90770724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).