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

C24H22ClF3N4O4S — CID 137094090

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

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094090) has the molecular formula C24H22ClF3N4O4S and a molecular weight of 554.98 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

• Compound Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
• PubChem CID: 137094090
• Molecular Formula: C24H22ClF3N4O4S
• Molecular Weight: 554.98 g/mol
• Exact Mass: 554.10
• IUPAC Name: [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
• SMILES: Cc1ccc(/N=C(\SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
• InChI: InChI=1S/C24H22ClF3N4O4S/c1-12-5-6-14(9-13(12)2)30-20(19-21(34)31(3)23(36)32(4)22(19)35)37-11-18(33)29-15-7-8-17(25)16(10-15)24(26,27)28/h5-10,34H,11H2,1-4H3,(H,29,33)/b30-20-
• InChIKey: LUHHJMYOSFJRNJ-COEJQBHMSA-N
• XLogP: 4.53
• TPSA: 105.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.98
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094090) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1C.

What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

The InChIKey is LUHHJMYOSFJRNJ-COEJQBHMSA-N. The full InChI is InChI=1S/C24H22ClF3N4O4S/c1-12-5-6-14(9-13(12)2)30-20(19-21(34)31(3)23(36)32(4)22(19)35)37-11-18(33)29-15-7-8-17(25)16(10-15)24(26,27)28/h5-10,34H,11H2,1-4H3,(H,29,33)/b30-20-.

What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 554.98 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).