2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C22H22FN3O4S — CID 5226996

IUPAC2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(OCCS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22FN3O4S/c1-14-4-10-17(11-5-14)30-12-13-31-19(24-16-8-6-15(23)7-9-16)18-20(27)25(2)22(29)26(3)21(18)28/h4-11,27H,12-13H2,1-3H3/b24-19-
InChIKeyGLEDJCUEKOJENC-CLCOLTQESA-N
MW443.50 g/mol
LogP3.13
Rot. Bonds6

About 2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 5226996) has the molecular formula C22H22FN3O4S and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID5226996
Molecular FormulaC22H22FN3O4S
Molecular Weight443.50 g/mol
Exact Mass443.13
IUPAC Name2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(OCCS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22FN3O4S/c1-14-4-10-17(11-5-14)30-12-13-31-19(24-16-8-6-15(23)7-9-16)18-20(27)25(2)22(29)26(3)21(18)28/h4-11,27H,12-13H2,1-3H3/b24-19-
InChIKeyGLEDJCUEKOJENC-CLCOLTQESA-N
XLogP3.13
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxyethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
2-(2-chlorophenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3580142
[2-(4-methoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4563049
[2-(2-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5040467
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-5,6-dimethyl-4aH-thieno[2,3-d]pyrimidin-1-ium-2,4-dione
CID 73888173
3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4aH-thieno[3,2-d]pyrimidin-1-ium-2,4-dione
CID 76013563
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093637
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093671
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094028
[2-(4-fluoroanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094156
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094216
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094346

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of 2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 5226996) is 2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(OCCS/C(=N\c2ccc(F)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is GLEDJCUEKOJENC-CLCOLTQESA-N. The full InChI is InChI=1S/C22H22FN3O4S/c1-14-4-10-17(11-5-14)30-12-13-31-19(24-16-8-6-15(23)7-9-16)18-20(27)25(2)22(29)26(3)21(18)28/h4-11,27H,12-13H2,1-3H3/b24-19-.
What are the key properties of 2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 443.50 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 5226996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).