[2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate

C19H24N4O4S — CID 3922664

IUPAC[2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCCNC(=O)CS/C(=N\c1ccc(C)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C19H24N4O4S/c1-5-10-20-14(24)11-28-16(21-13-8-6-12(2)7-9-13)15-17(25)22(3)19(27)23(4)18(15)26/h6-9,25H,5,10-11H2,1-4H3,(H,20,24)/b21-16-
InChIKeyMHAXXJRMNWKTQL-PGMHBOJBSA-N
MW404.49 g/mol
LogP1.44
Rot. Bonds6

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

[2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3922664) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3922664
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name[2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCCNC(=O)CS/C(=N\c1ccc(C)cc1)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C19H24N4O4S/c1-5-10-20-14(24)11-28-16(21-13-8-6-12(2)7-9-13)15-17(25)22(3)19(27)23(4)18(15)26/h6-9,25H,5,10-11H2,1-4H3,(H,20,24)/b21-16-
InChIKeyMHAXXJRMNWKTQL-PGMHBOJBSA-N
XLogP1.44
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 51.44
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-oxo-2-(propylamino)ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3533200
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3903828
[2-(3,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168176
(2-anilino-2-oxoethyl) 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094231
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373681
[2-(4-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168142
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094177
[2-(2-methylpropylamino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3280532
[2-(3-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3975229
[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093641
[2-(3,4-dimethylanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3958147
[2-(3-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4287825

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 3922664) is [2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is CCCNC(=O)CS/C(=N\c1ccc(C)cc1)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is MHAXXJRMNWKTQL-PGMHBOJBSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-5-10-20-14(24)11-28-16(21-13-8-6-12(2)7-9-13)15-17(25)22(3)19(27)23(4)18(15)26/h6-9,25H,5,10-11H2,1-4H3,(H,20,24)/b21-16-.
What are the key properties of [2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
[2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 404.49 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3922664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).