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

C23H24N4O4S — CID 4259457

IUPAC[2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1cccc(/N=C(\SCC(=O)Nc2cccc(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C23H24N4O4S/c1-14-7-5-9-16(11-14)24-18(28)13-32-20(25-17-10-6-8-15(2)12-17)19-21(29)26(3)23(31)27(4)22(19)30/h5-12,29H,13H2,1-4H3,(H,24,28)/b25-20-
InChIKeyDRSNZHFKOSWTER-QQTULTPQSA-N
MW452.54 g/mol
LogP2.86
Rot. Bonds5

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

[2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 4259457) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is [2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID4259457
Molecular FormulaC23H24N4O4S
Molecular Weight452.54 g/mol
Exact Mass452.15
IUPAC Name[2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1cccc(/N=C(\SCC(=O)Nc2cccc(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C23H24N4O4S/c1-14-7-5-9-16(11-14)24-18(28)13-32-20(25-17-10-6-8-15(2)12-17)19-21(29)26(3)23(31)27(4)22(19)30/h5-12,29H,13H2,1-4H3,(H,24,28)/b25-20-
InChIKeyDRSNZHFKOSWTER-QQTULTPQSA-N
XLogP2.86
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.86
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-(3,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 4007302
[2-(3-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4287825
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168222
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093753
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168176
[2-(3-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3975229
ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3940489
[2-(3,4-dimethylanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3958147
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168226
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3926746
[2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4620794
[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093751

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 4259457) is [2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is Cc1cccc(/N=C(\SCC(=O)Nc2cccc(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of [2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is DRSNZHFKOSWTER-QQTULTPQSA-N. The full InChI is InChI=1S/C23H24N4O4S/c1-14-7-5-9-16(11-14)24-18(28)13-32-20(25-17-10-6-8-15(2)12-17)19-21(29)26(3)23(31)27(4)22(19)30/h5-12,29H,13H2,1-4H3,(H,24,28)/b25-20-.
What are the key properties of [2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 452.54 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 4259457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).