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

C23H23FN4O4S — CID 3460050

IUPAC[2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccccc1NC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C23H23FN4O4S/c1-4-14-7-5-6-8-17(14)26-18(29)13-33-20(25-16-11-9-15(24)10-12-16)19-21(30)27(2)23(32)28(3)22(19)31/h5-12,30H,4,13H2,1-3H3,(H,26,29)/b25-20-
InChIKeyKSCLLYKKYDQDRI-QQTULTPQSA-N
MW470.53 g/mol
LogP2.94
Rot. Bonds6

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

[2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3460050) has the molecular formula C23H23FN4O4S and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3460050
Molecular FormulaC23H23FN4O4S
Molecular Weight470.53 g/mol
Exact Mass470.14
IUPAC Name[2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCc1ccccc1NC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C23H23FN4O4S/c1-4-14-7-5-6-8-17(14)26-18(29)13-33-20(25-16-11-9-15(24)10-12-16)19-21(30)27(2)23(32)28(3)22(19)31/h5-12,30H,4,13H2,1-3H3,(H,26,29)/b25-20-
InChIKeyKSCLLYKKYDQDRI-QQTULTPQSA-N
XLogP2.94
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.94
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-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(3-fluoro-4-methylphenyl)acetamide
CID 18578754
2-((1-(2-(dimethylamino)ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 18578756
5-[(2-Fluorophenyl)methyliminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1379803
N-(2-ethylphenyl)-2-{[4-(4-fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl]sulfanyl}acetamide
CID 16824550
2-((4-(4-fluorophenyl)-3-oxo-3,4-dihydropyrazin-2-yl)thio)-N-(o-tolyl)acetamide
CID 16824569
2-((1-(3-(diethylamino)propyl)-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[d]pyrimidin-4-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 18578630
2-((1-(3-(dimethylamino)propyl)-2-oxo-1,2,5,6,7,8-hexahydroquinazolin-4-yl)thio)-N-(2-(trifluoromethyl)phenyl)acetamide
CID 18578816
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-[(3-Fluorophenyl)methylsulfanyl]-5-methanimidoyl-6-(methylamino)-3-(2-methylphenyl)pyrimidin-4-one
CID 145424049
6-(Ethylamino)-2-[(3-fluorophenyl)methylsulfanyl]-5-methanimidoyl-3-phenylpyrimidin-4-one
CID 145424082
(5E)-5-({[4-(diethylamino)phenyl]amino}methylidene)-3-[2-(4-fluorophenyl)ethyl]-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 1967848
[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-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3460050) is [2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCc1ccccc1NC(=O)CS/C(=N\c1ccc(F)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is KSCLLYKKYDQDRI-QQTULTPQSA-N. The full InChI is InChI=1S/C23H23FN4O4S/c1-4-14-7-5-6-8-17(14)26-18(29)13-33-20(25-16-11-9-15(24)10-12-16)19-21(30)27(2)23(32)28(3)22(19)31/h5-12,30H,4,13H2,1-3H3,(H,26,29)/b25-20-.
What are the key properties of [2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
[2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 470.53 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3460050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).