[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C24H23F3N4O4S — CID 137093697

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H23F3N4O4S/c1-4-14-8-10-16(11-9-14)29-20(19-21(33)30(2)23(35)31(3)22(19)34)36-13-18(32)28-17-7-5-6-15(12-17)24(25,26)27/h5-12,33H,4,13H2,1-3H3,(H,28,32)/b29-20-
InChIKeyKDMOPCXGKWFEAP-BRPDVVIDSA-N
MW520.53 g/mol
LogP3.82
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137093697) has the molecular formula C24H23F3N4O4S and a molecular weight of 520.53 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137093697
Molecular FormulaC24H23F3N4O4S
Molecular Weight520.53 g/mol
Exact Mass520.14
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C24H23F3N4O4S/c1-4-14-8-10-16(11-9-14)29-20(19-21(33)30(2)23(35)31(3)22(19)34)36-13-18(32)28-17-7-5-6-15(12-17)24(25,26)27/h5-12,33H,4,13H2,1-3H3,(H,28,32)/b29-20-
InChIKeyKDMOPCXGKWFEAP-BRPDVVIDSA-N
XLogP3.82
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.82
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-((1-(2-(diethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 16032784
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 18578757
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 18578758
2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 18578563
2-((1-(2-(dimethylamino)ethyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 18578562
2-((1-(3-(dimethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 18578606
2-((1-(3-(diethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 18578631
2-((1-(3-(diethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 18578632
2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(4-(trifluoromethyl)phenyl)acetamide
CID 18578817
2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 18578818
2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578836
[2-(4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3279812

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137093697) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCc1ccc(/N=C(\SCC(=O)Nc2cccc(C(F)(F)F)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is KDMOPCXGKWFEAP-BRPDVVIDSA-N. The full InChI is InChI=1S/C24H23F3N4O4S/c1-4-14-8-10-16(11-9-14)29-20(19-21(33)30(2)23(35)31(3)22(19)34)36-13-18(32)28-17-7-5-6-15(12-17)24(25,26)27/h5-12,33H,4,13H2,1-3H3,(H,28,32)/b29-20-.
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 520.53 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137093697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).