[2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate

C19H15F3N2OS — CID 175347019

IUPAC[2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate
SMILESCC(=O)N(Cc1ccccc1)C(=CSC#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2OS/c1-14(25)24(11-15-5-3-2-4-6-15)18(12-26-13-23)16-7-9-17(10-8-16)19(20,21)22/h2-10,12H,11H2,1H3
InChIKeyUZNUMQRYYGXXEY-UHFFFAOYSA-N
MW376.40 g/mol
LogP5.27
Rot. Bonds5

About [2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate

[2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate (PubChem CID 175347019) has the molecular formula C19H15F3N2OS and a molecular weight of 376.40 g/mol. Its IUPAC name is [2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate.

Molecular Properties

Compound Name[2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate
PubChem CID175347019
Molecular FormulaC19H15F3N2OS
Molecular Weight376.40 g/mol
Exact Mass376.09
IUPAC Name[2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate
SMILESCC(=O)N(Cc1ccccc1)C(=CSC#N)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H15F3N2OS/c1-14(25)24(11-15-5-3-2-4-6-15)18(12-26-13-23)16-7-9-17(10-8-16)19(20,21)22/h2-10,12H,11H2,1H3
InChIKeyUZNUMQRYYGXXEY-UHFFFAOYSA-N
XLogP5.27
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[2-[acetyl(benzyl)amino]-2-(4-chlorophenyl)ethenyl] thiocyanate
CID 175069301
[(E)-2-[acetyl-[(2-bromophenyl)methyl]amino]-2-phenylethenyl] thiocyanate
CID 155677963
[(E)-2-[acetyl(benzyl)amino]-2-phenylethenyl] selenocyanate
CID 155677965
2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 132571444
N-benzyl-N-[(Z)-1-naphthalen-2-yl-2-phenylethenyl]acetamide
CID 102487066
phenyl-[[4-(trifluoromethyl)phenyl]methyl]carbamic acid;2,2,2-trifluoroacetic acid
CID 158988561
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
N-methyl-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
CID 90694637
N-benzyl-N-[(1Z)-3-methyl-1-phenylbuta-1,3-dien-2-yl]acetamide
CID 89172718
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
1-(1-phenylpenta-2,3-dien-2-yl)-4-(trifluoromethyl)benzene
CID 162539205
2-methyl-3,3-bis[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 141194647

Frequently Asked Questions

What is the IUPAC name of [2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate?
The IUPAC name of [2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate (CID 175347019) is [2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate.
What is the SMILES notation for [2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate?
The canonical SMILES for [2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate is CC(=O)N(Cc1ccccc1)C(=CSC#N)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate?
The InChIKey is UZNUMQRYYGXXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2OS/c1-14(25)24(11-15-5-3-2-4-6-15)18(12-26-13-23)16-7-9-17(10-8-16)19(20,21)22/h2-10,12H,11H2,1H3.
What are the key properties of [2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate?
[2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate has a molecular weight of 376.40 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyl(benzyl)amino]-2-[4-(trifluoromethyl)phenyl]ethenyl] thiocyanate is sourced from PubChem (CID 175347019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).