[2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C24H25BrN4O4S — CID 137094312

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCC(=O)Nc2ccc(Br)cc2C)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H25BrN4O4S/c1-5-15-6-9-17(10-7-15)26-21(20-22(31)28(3)24(33)29(4)23(20)32)34-13-19(30)27-18-11-8-16(25)12-14(18)2/h6-12,31H,5,13H2,1-4H3,(H,27,30)/b26-21-
InChIKeyNQTKZYFFQZQNDA-QLYXXIJNSA-N
MW545.46 g/mol
LogP3.87
Rot. Bonds6

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

[2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094312) has the molecular formula C24H25BrN4O4S and a molecular weight of 545.46 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094312
Molecular FormulaC24H25BrN4O4S
Molecular Weight545.46 g/mol
Exact Mass544.08
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCC(=O)Nc2ccc(Br)cc2C)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H25BrN4O4S/c1-5-15-6-9-17(10-7-15)26-21(20-22(31)28(3)24(33)29(4)23(20)32)34-13-19(30)27-18-11-8-16(25)12-14(18)2/h6-12,31H,5,13H2,1-4H3,(H,27,30)/b26-21-
InChIKeyNQTKZYFFQZQNDA-QLYXXIJNSA-N
XLogP3.87
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.46
LogP ≤ 53.87
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'}

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4287825
[2-(4-bromo-2-chloroanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093679
[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093641
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093751
[2-(4-bromo-2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137094302
[2-(3,4-dichloroanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093692
[2-(2-methylanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373686
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094143
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168226
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094177
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137155934
[2-(3,4-dimethylanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3958147

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094312) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCc1ccc(/N=C(\SCC(=O)Nc2ccc(Br)cc2C)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is NQTKZYFFQZQNDA-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H25BrN4O4S/c1-5-15-6-9-17(10-7-15)26-21(20-22(31)28(3)24(33)29(4)23(20)32)34-13-19(30)27-18-11-8-16(25)12-14(18)2/h6-12,31H,5,13H2,1-4H3,(H,27,30)/b26-21-.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 545.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).