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

C16H12F3N3S — CID 54483521

IUPAC(4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate
SMILES[H]/N=C(\Sc1ccc(N)cc1)C(C#N)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8,13,22H,21H2/b22-15-
InChIKeyXQRVCODIGHFXKQ-JCMHNJIXSA-N
MW335.35 g/mol
LogP4.66
Rot. Bonds3

About (4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate

(4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate (PubChem CID 54483521) has the molecular formula C16H12F3N3S and a molecular weight of 335.35 g/mol. Its IUPAC name is (4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate.

Molecular Properties

Compound Name(4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate
PubChem CID54483521
Molecular FormulaC16H12F3N3S
Molecular Weight335.35 g/mol
Exact Mass335.07
IUPAC Name(4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate
SMILES[H]/N=C(\Sc1ccc(N)cc1)C(C#N)c1ccccc1C(F)(F)F
InChIInChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8,13,22H,21H2/b22-15-
InChIKeyXQRVCODIGHFXKQ-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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Related Compounds

alpha-(Amino((4-aminophenyl)thio)methylene)-2-(trifluoromethyl)benzeneacetonitrile
CID 24906275
(Z)-3-Amino-3-(4-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 9549284
(E)-3-Amino-3-((4-aminophenyl)thio)-2-(2-(trifluoromethyl)phenyl)acrylonitrile
CID 9797798
4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylaniline
CID 176423013
(Z)-3-amino-3-(2-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 22743111
3-(2,4-Diaminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67053494
(E)-1-(4-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]ethene-1,2-diamine
CID 68014447
(E)-3-amino-3-(2-aminophenyl)sulfanyl-2-[2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 69884421
(E)-3-amino-3-(4-aminophenyl)sulfanyl-2-[2-(1,1-difluoroethyl)phenyl]prop-2-enenitrile
CID 89774130
(2-Aminophenyl) 2-cyano-2-[3-(trifluoromethyl)phenyl]ethanimidothioate
CID 90770724
(2-Aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate
CID 90934664
4-[(Z)-1-amino-2-[2-(trifluoromethyl)phenyl]prop-1-enyl]sulfanylaniline
CID 141431653

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate?
The IUPAC name of (4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate (CID 54483521) is (4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate.
What is the SMILES notation for (4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate?
The canonical SMILES for (4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate is [H]/N=C(\Sc1ccc(N)cc1)C(C#N)c1ccccc1C(F)(F)F.
What is the InChIKey of (4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate?
The InChIKey is XQRVCODIGHFXKQ-JCMHNJIXSA-N. The full InChI is InChI=1S/C16H12F3N3S/c17-16(18,19)14-4-2-1-3-12(14)13(9-20)15(22)23-11-7-5-10(21)6-8-11/h1-8,13,22H,21H2/b22-15-.
What are the key properties of (4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate?
(4-aminophenyl) 2-cyano-2-[2-(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 (4-aminophenyl) 2-cyano-2-[2-(trifluoromethyl)phenyl]ethanimidothioate is sourced from PubChem (CID 54483521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).