(4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate

C15H12F3NS — CID 46932957

IUPAC(4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate
SMILESCc1ccc(S/C(=N/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NS/c1-11-7-9-13(10-8-11)20-14(15(16,17)18)19-12-5-3-2-4-6-12/h2-10H,1H3/b19-14+
InChIKeySIERTEHBQDEURH-XMHGGMMESA-N
MW295.33 g/mol
LogP5.38
Rot. Bonds2

About (4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate

(4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate (PubChem CID 46932957) has the molecular formula C15H12F3NS and a molecular weight of 295.33 g/mol. Its IUPAC name is (4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate.

Molecular Properties

Compound Name(4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate
PubChem CID46932957
Molecular FormulaC15H12F3NS
Molecular Weight295.33 g/mol
Exact Mass295.06
IUPAC Name(4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate
SMILESCc1ccc(S/C(=N/c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C15H12F3NS/c1-11-7-9-13(10-8-11)20-14(15(16,17)18)19-12-5-3-2-4-6-12/h2-10H,1H3/b19-14+
InChIKeySIERTEHBQDEURH-XMHGGMMESA-N
XLogP5.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.33
LogP ≤ 55.38
H-Bond Donors ≤ 50
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

Benzenamine, 2-((4-methylphenyl)thio)-
CID 140075
4-{[4-(Trifluoromethyl)phenyl]sulfanyl}aniline
CID 22175160
4-[(4-Methylphenyl)sulfanyl]aniline
CID 459376
1-[4-(p-Tolylsulfanyl)phenyl]guanidine
CID 3012610
methyl N-phenylbenzenecarboximidothioate
CID 817841
phenyl 1-phenylselanyl-N-[4-(trifluoromethyl)phenyl]methanimidothioate
CID 16102199
N-(2,4-difluorophenyl)-4-methylthiobenzylideneamine
CID 129825129
(4-methylphenyl) N'-(4-fluorophenyl)-N,N-dimethylcarbamimidothioate
CID 134863886
Methyl-(4-methylphenyl)-oxo-[4-(trifluoromethyl)phenyl]imino-lambda6-sulfane
CID 164667661
N-phenyl-1-[2-(trifluoromethylsulfanyl)phenyl]methanimine
CID 166442420
4-[(1E)-1-phenyl-3-(trifluoromethyl)buta-1,3-dien-2-yl]sulfanylaniline
CID 176423013
1-(4-methylsulfanylphenyl)-N-phenylmethanimine
CID 2381369

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate?
The IUPAC name of (4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate (CID 46932957) is (4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate.
What is the SMILES notation for (4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate?
The canonical SMILES for (4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate is Cc1ccc(S/C(=N/c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate?
The InChIKey is SIERTEHBQDEURH-XMHGGMMESA-N. The full InChI is InChI=1S/C15H12F3NS/c1-11-7-9-13(10-8-11)20-14(15(16,17)18)19-12-5-3-2-4-6-12/h2-10H,1H3/b19-14+.
What are the key properties of (4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate?
(4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate has a molecular weight of 295.33 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2,2,2-trifluoro-N-phenylethanimidothioate is sourced from PubChem (CID 46932957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).