(4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C22H22BrN3O4S — CID 137094341

IUPAC(4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCc2ccc(Br)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22BrN3O4S/c1-4-30-17-11-9-16(10-12-17)24-19(31-13-14-5-7-15(23)8-6-14)18-20(27)25(2)22(29)26(3)21(18)28/h5-12,27H,4,13H2,1-3H3/b24-19-
InChIKeyNBNIGVKRRIHBOB-CLCOLTQESA-N
MW504.41 g/mol
LogP3.96
Rot. Bonds6

About (4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

(4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137094341) has the molecular formula C22H22BrN3O4S and a molecular weight of 504.41 g/mol. Its IUPAC name is (4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137094341
Molecular FormulaC22H22BrN3O4S
Molecular Weight504.41 g/mol
Exact Mass503.05
IUPAC Name(4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCc2ccc(Br)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H22BrN3O4S/c1-4-30-17-11-9-16(10-12-17)24-19(31-13-14-5-7-15(23)8-6-14)18-20(27)25(2)22(29)26(3)21(18)28/h5-12,27H,4,13H2,1-3H3/b24-19-
InChIKeyNBNIGVKRRIHBOB-CLCOLTQESA-N
XLogP3.96
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.41
LogP ≤ 53.96
H-Bond Donors ≤ 51
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

propyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3917086
(4-nitrophenyl)methyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093808
5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 1402593
benzyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5000028
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094028
naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093898
(4-chlorophenyl)methyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168227
2-phenoxyethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 4038194
ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899014
[2-(4-bromo-2-methylanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094312
[2-oxo-2-(propylamino)ethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3533200
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373681

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137094341) is (4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/N=C(\SCc2ccc(Br)cc2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of (4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is NBNIGVKRRIHBOB-CLCOLTQESA-N. The full InChI is InChI=1S/C22H22BrN3O4S/c1-4-30-17-11-9-16(10-12-17)24-19(31-13-14-5-7-15(23)8-6-14)18-20(27)25(2)22(29)26(3)21(18)28/h5-12,27H,4,13H2,1-3H3/b24-19-.
What are the key properties of (4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 504.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137094341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).