[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C22H17BrF4N4O4S — CID 137094418

IUPAC[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C22H17BrF4N4O4S/c1-30-19(33)17(20(34)31(2)21(30)35)18(28-13-6-4-12(24)5-7-13)36-10-16(32)29-15-8-3-11(23)9-14(15)22(25,26)27/h3-9,33H,10H2,1-2H3,(H,29,32)/b28-18-
InChIKeyLCEZAKJUWIMJQY-VEILYXNESA-N
MW589.37 g/mol
LogP4.16
Rot. Bonds5

About [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094418) has the molecular formula C22H17BrF4N4O4S and a molecular weight of 589.37 g/mol. Its IUPAC name is [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094418
Molecular FormulaC22H17BrF4N4O4S
Molecular Weight589.37 g/mol
Exact Mass588.01
IUPAC Name[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C22H17BrF4N4O4S/c1-30-19(33)17(20(34)31(2)21(30)35)18(28-13-6-4-12(24)5-7-13)36-10-16(32)29-15-8-3-11(23)9-14(15)22(25,26)27/h3-9,33H,10H2,1-2H3,(H,29,32)/b28-18-
InChIKeyLCEZAKJUWIMJQY-VEILYXNESA-N
XLogP4.16
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3260350
[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3279812
[2-(4-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3303311
[2-(3,5-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3422908
[2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3460050
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3544254
[2-(2,3-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3561996
[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3903824
[2-(4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3911772
[2-(3-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3949124
[2-(2-fluoroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3950252
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4030209

Frequently Asked Questions

What is the IUPAC name of [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094418) is [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(F)cc2)SCC(=O)Nc2ccc(Br)cc2C(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is LCEZAKJUWIMJQY-VEILYXNESA-N. The full InChI is InChI=1S/C22H17BrF4N4O4S/c1-30-19(33)17(20(34)31(2)21(30)35)18(28-13-6-4-12(24)5-7-13)36-10-16(32)29-15-8-3-11(23)9-14(15)22(25,26)27/h3-9,33H,10H2,1-2H3,(H,29,32)/b28-18-.
What are the key properties of [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 589.37 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).