6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide

C20H18F3N3OS — CID 118606718

IUPAC6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
SMILESO=C1CC(C(F)(F)F)CC(NCc2ccncc2)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C20H18F3N3OS/c21-20(22,23)14-10-16(25-12-13-6-8-24-9-7-13)18(17(27)11-14)19(28)26-15-4-2-1-3-5-15/h1-9,14,25H,10-12H2,(H,26,28)
InChIKeyYRHDJYPDRSHTEC-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.41
Rot. Bonds5

About 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide

6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide (PubChem CID 118606718) has the molecular formula C20H18F3N3OS and a molecular weight of 405.45 g/mol. Its IUPAC name is 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide.

Molecular Properties

Compound Name6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
PubChem CID118606718
Molecular FormulaC20H18F3N3OS
Molecular Weight405.45 g/mol
Exact Mass405.11
IUPAC Name6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide
SMILESO=C1CC(C(F)(F)F)CC(NCc2ccncc2)=C1C(=S)Nc1ccccc1
InChIInChI=1S/C20H18F3N3OS/c21-20(22,23)14-10-16(25-12-13-6-8-24-9-7-13)18(17(27)11-14)19(28)26-15-4-2-1-3-5-15/h1-9,14,25H,10-12H2,(H,26,28)
InChIKeyYRHDJYPDRSHTEC-UHFFFAOYSA-N
XLogP4.41
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607189
tert-butyl N-[[5-oxo-4-(phenylcarbamothioyl)-3-(pyridin-4-ylmethylamino)cyclohex-3-en-1-yl]methyl]carbamate
CID 134582046
5-oxo-N-phenyl-3-[[3-(trifluoromethyl)-4-pyridinyl]methylamino]-2H-thiopyran-4-carbothioamide
CID 129246328
4-(1-anilinoethenyl)-1-benzyl-5-(pyridin-4-ylmethylamino)-2,6-dihydropyridin-3-one
CID 154977436
2-[(2-amino-4-pyridinyl)methylamino]-6-oxo-N-phenylcyclohexene-1-carbothioamide
CID 118613201
4,4-dimethyl-6-oxo-N-phenyl-2-(pyrimidin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118606736
4,4-dimethyl-N-(3-nitrophenyl)-6-oxo-2-(pyridin-4-ylmethylamino)cyclohexene-1-carbothioamide
CID 118607322
5-[(3-fluoro-4-pyridinyl)methylamino]-7-oxo-N-phenylspiro[2.5]oct-5-ene-6-carbothioamide
CID 118613437
2,2-dimethyl-N-phenyl-N'-(pyridin-4-ylmethyl)propanediamide
CID 108963689
2-(benzylamino)-N-(4-fluorophenyl)-4,4-dimethyl-6-oxocyclohexene-1-carbothioamide
CID 1319331
2-hydroxy-6-oxo-N,4-diphenylcyclohexene-1-carbothioamide
CID 136992993
2-phenyl-N-[4-(pyridin-4-ylmethylamino)phenyl]acetamide
CID 112983139

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide?
The IUPAC name of 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide (CID 118606718) is 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide.
What is the SMILES notation for 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide?
The canonical SMILES for 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide is O=C1CC(C(F)(F)F)CC(NCc2ccncc2)=C1C(=S)Nc1ccccc1.
What is the InChIKey of 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide?
The InChIKey is YRHDJYPDRSHTEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3OS/c21-20(22,23)14-10-16(25-12-13-6-8-24-9-7-13)18(17(27)11-14)19(28)26-15-4-2-1-3-5-15/h1-9,14,25H,10-12H2,(H,26,28).
What are the key properties of 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide?
6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide has a molecular weight of 405.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-phenyl-2-(pyridin-4-ylmethylamino)-4-(trifluoromethyl)cyclohexene-1-carbothioamide is sourced from PubChem (CID 118606718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).