2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide

C25H17F3N6O2S3 — CID 3001564

IUPAC2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide
SMILESO=C(Nc1ccccc1-c1nn(C(=S)Nc2ccccc2)c(=S)n(C(=S)Nc2ccccc2)c1=O)C(F)(F)F
InChIInChI=1S/C25H17F3N6O2S3/c26-25(27,28)21(36)31-18-14-8-7-13-17(18)19-20(35)33(22(37)29-15-9-3-1-4-10-15)24(39)34(32-19)23(38)30-16-11-5-2-6-12-16/h1-14H,(H,29,37)(H,30,38)(H,31,36)
InChIKeyXUXMPNJLGQRKNN-UHFFFAOYSA-N
MW586.65 g/mol
LogP5.43
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide

2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide (PubChem CID 3001564) has the molecular formula C25H17F3N6O2S3 and a molecular weight of 586.65 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide
PubChem CID3001564
Molecular FormulaC25H17F3N6O2S3
Molecular Weight586.65 g/mol
Exact Mass586.05
IUPAC Name2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide
SMILESO=C(Nc1ccccc1-c1nn(C(=S)Nc2ccccc2)c(=S)n(C(=S)Nc2ccccc2)c1=O)C(F)(F)F
InChIInChI=1S/C25H17F3N6O2S3/c26-25(27,28)21(36)31-18-14-8-7-13-17(18)19-20(35)33(22(37)29-15-9-3-1-4-10-15)24(39)34(32-19)23(38)30-16-11-5-2-6-12-16/h1-14H,(H,29,37)(H,30,38)(H,31,36)
InChIKeyXUXMPNJLGQRKNN-UHFFFAOYSA-N
XLogP5.43
TPSA92.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-dimethyl-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl)phenyl]-2,2,2-trifluoroacetamide
CID 360750
2,4-Di(hydroxymethyl)-3-thioxo-6-(2-trifluoroacetylaminophenyl)-1,2,4-triazine-5(2H,4H)one
CID 360751
Acetamide, 2,2,2-trifluoro-N-(2-(2,3,4,5-tetrahydro-5-oxo-2,4-bis(1-piperazinylmethyl)-3-thioxo-1,2,4-triazin-6-yl)phenyl)-
CID 360752
Acetamide, 2,2,2-trifluoro-N-(2-(2,3,4,5-tetrahydro-5-oxo-3-thioxo-1,2,4-triazin-6-yl)phenyl)-
CID 3000331
Acetamide, N-(2-(2,4-bis((ethenylamino)thioxomethyl)-2,3,4,5-tetrahydro-5-oxo-3-thioxo-1,2,4-triazin-6-yl)phenyl)-2,2,2-trifluoro-
CID 3000332
1-{2-[6-(4-Ethylphenyl)-5-oxo-2,5-di-hydro-3-(4-fluorophenyl)-1,2,4-triazin-3-yl]phenyl}urea
CID 134811862
N-[2-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)phenyl]acetamide
CID 2894505
4-fluoro-N-[2-(5-oxo-3-thioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl)phenyl]benzamide
CID 4511544
6-oxo-3,4-diphenyl-N-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-1-carboxamide
CID 23358754
4-[2-(2-Aminophenyl)ethyl]-2-[(2,6-difluorophenyl)methyl]-6-phenyl-1,2,4-triazine-3,5-dione
CID 140455456
2-[2-[N-[(2-fluorophenyl)carbamothioyl]anilino]phenyl]acetamide
CID 140477071
2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(prop-2-enylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide
CID 3854904

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide (CID 3001564) is 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide is O=C(Nc1ccccc1-c1nn(C(=S)Nc2ccccc2)c(=S)n(C(=S)Nc2ccccc2)c1=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide?
The InChIKey is XUXMPNJLGQRKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O2S3/c26-25(27,28)21(36)31-18-14-8-7-13-17(18)19-20(35)33(22(37)29-15-9-3-1-4-10-15)24(39)34(32-19)23(38)30-16-11-5-2-6-12-16/h1-14H,(H,29,37)(H,30,38)(H,31,36).
What are the key properties of 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide?
2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide has a molecular weight of 586.65 g/mol, XLogP of 5.43, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-[5-oxo-2,4-bis(phenylcarbamothioyl)-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]acetamide is sourced from PubChem (CID 3001564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).