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

C23H25N3O4S — CID 3303382

IUPAC2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(OCCS/C(=N\c2cccc(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H25N3O4S/c1-15-8-10-18(11-9-15)30-12-13-31-20(24-17-7-5-6-16(2)14-17)19-21(27)25(3)23(29)26(4)22(19)28/h5-11,14,27H,12-13H2,1-4H3/b24-20-
InChIKeyMDPKQJOUXYNIPU-GFMRDNFCSA-N
MW439.54 g/mol
LogP3.30
Rot. Bonds6

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

2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3303382) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3303382
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(OCCS/C(=N\c2cccc(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C23H25N3O4S/c1-15-8-10-18(11-9-15)30-12-13-31-20(24-17-7-5-6-16(2)14-17)19-21(27)25(3)23(29)26(4)22(19)28/h5-11,14,27H,12-13H2,1-4H3/b24-20-
InChIKeyMDPKQJOUXYNIPU-GFMRDNFCSA-N
XLogP3.30
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.30
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-(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-(2-fluoroanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168308
5-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4(5H)-ylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 135594861
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
5-[2-(2-Ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-YL]-6-hydroxy-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 135594873

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of 2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 3303382) is 2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for 2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for 2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(OCCS/C(=N\c2cccc(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is MDPKQJOUXYNIPU-GFMRDNFCSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-15-8-10-18(11-9-15)30-12-13-31-20(24-17-7-5-6-16(2)14-17)19-21(27)25(3)23(29)26(4)22(19)28/h5-11,14,27H,12-13H2,1-4H3/b24-20-.
What are the key properties of 2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 439.54 g/mol, XLogP of 3.30, 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 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3303382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).