N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide

C17H15F3N2S — CID 89319240

IUPACN-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide
SMILESCC(=NNC(=S)Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H15F3N2S/c1-12(14-5-3-2-4-6-14)21-22-16(23)11-13-7-9-15(10-8-13)17(18,19)20/h2-10H,11H2,1H3,(H,22,23)
InChIKeyFTHYVNXVYJYIRI-UHFFFAOYSA-N
MW336.38 g/mol
LogP4.59
Rot. Bonds4

About N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide

N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide (PubChem CID 89319240) has the molecular formula C17H15F3N2S and a molecular weight of 336.38 g/mol. Its IUPAC name is N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide.

Molecular Properties

Compound NameN-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide
PubChem CID89319240
Molecular FormulaC17H15F3N2S
Molecular Weight336.38 g/mol
Exact Mass336.09
IUPAC NameN-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide
SMILESCC(=NNC(=S)Cc1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C17H15F3N2S/c1-12(14-5-3-2-4-6-14)21-22-16(23)11-13-7-9-15(10-8-13)17(18,19)20/h2-10H,11H2,1H3,(H,22,23)
InChIKeyFTHYVNXVYJYIRI-UHFFFAOYSA-N
XLogP4.59
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide?
The IUPAC name of N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide (CID 89319240) is N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide.
What is the SMILES notation for N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide?
The canonical SMILES for N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide is CC(=NNC(=S)Cc1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide?
The InChIKey is FTHYVNXVYJYIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2S/c1-12(14-5-3-2-4-6-14)21-22-16(23)11-13-7-9-15(10-8-13)17(18,19)20/h2-10H,11H2,1H3,(H,22,23).
What are the key properties of N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide?
N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide has a molecular weight of 336.38 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylethylideneamino)-2-[4-(trifluoromethyl)phenyl]ethanethioamide is sourced from PubChem (CID 89319240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).