2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate

C22H23N3O4S — CID 137094027

IUPAC2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1cccc(/N=C(\SCCOc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C22H23N3O4S/c1-15-8-7-9-16(14-15)23-19(30-13-12-29-17-10-5-4-6-11-17)18-20(26)24(2)22(28)25(3)21(18)27/h4-11,14,26H,12-13H2,1-3H3/b23-19-
InChIKeyGWKFGKWTLBPYGX-NMWGTECJSA-N
MW425.51 g/mol
LogP2.99
Rot. Bonds6

About 2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate

2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094027) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094027
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1cccc(/N=C(\SCCOc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C22H23N3O4S/c1-15-8-7-9-16(14-15)23-19(30-13-12-29-17-10-5-4-6-11-17)18-20(26)24(2)22(28)25(3)21(18)27/h4-11,14,26H,12-13H2,1-3H3/b23-19-
InChIKeyGWKFGKWTLBPYGX-NMWGTECJSA-N
XLogP2.99
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.99
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-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5226996
[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-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
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094378
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137155913
[2-(2-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168308
5-[2-(4-Ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-YL]-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 135594862

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of 2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094027) is 2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for 2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for 2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is Cc1cccc(/N=C(\SCCOc2ccccc2)c2c(O)n(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of 2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is GWKFGKWTLBPYGX-NMWGTECJSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-15-8-7-9-16(14-15)23-19(30-13-12-29-17-10-5-4-6-11-17)18-20(26)24(2)22(28)25(3)21(18)27/h4-11,14,26H,12-13H2,1-3H3/b23-19-.
What are the key properties of 2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 425.51 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).