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

C20H17ClFN3O3S — CID 4222465

IUPAC(4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H17ClFN3O3S/c1-24-18(26)16(19(27)25(2)20(24)28)17(23-15-9-7-14(22)8-10-15)29-11-12-3-5-13(21)6-4-12/h3-10,26H,11H2,1-2H3/b23-17-
InChIKeyGYUVEJFJDSPJHG-QJOMJCCJSA-N
MW433.89 g/mol
LogP3.59
Rot. Bonds4

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

(4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 4222465) has the molecular formula C20H17ClFN3O3S and a molecular weight of 433.89 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID4222465
Molecular FormulaC20H17ClFN3O3S
Molecular Weight433.89 g/mol
Exact Mass433.07
IUPAC Name(4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccc(Cl)cc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H17ClFN3O3S/c1-24-18(26)16(19(27)25(2)20(24)28)17(23-15-9-7-14(22)8-10-15)29-11-12-3-5-13(21)6-4-12/h3-10,26H,11H2,1-2H3/b23-17-
InChIKeyGYUVEJFJDSPJHG-QJOMJCCJSA-N
XLogP3.59
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-{[(2-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1419906
5-{[(4-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418394
[2-(4-fluoroanilino)-2-oxoethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3431856
prop-2-enyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3894684
ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899014
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3938015
[2-(3-chloro-2-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3939825
[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3991403
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 4017223
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 4038640
(2,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4325381
[2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4620794

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 4222465) is (4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccc(Cl)cc2)c(=O)n(C)c1=O.
What is the InChIKey of (4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is GYUVEJFJDSPJHG-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H17ClFN3O3S/c1-24-18(26)16(19(27)25(2)20(24)28)17(23-15-9-7-14(22)8-10-15)29-11-12-3-5-13(21)6-4-12/h3-10,26H,11H2,1-2H3/b23-17-.
What are the key properties of (4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 433.89 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 4222465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).