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

C20H16Cl2FN3O3S — CID 5032279

IUPAC(3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C20H16Cl2FN3O3S/c1-25-18(27)16(19(28)26(2)20(25)29)17(24-13-6-4-12(23)5-7-13)30-10-11-3-8-14(21)15(22)9-11/h3-9,27H,10H2,1-2H3/b24-17-
InChIKeyLDGCRVWQGSLKCW-ULJHMMPZSA-N
MW468.34 g/mol
LogP4.25
Rot. Bonds4

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

(3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 5032279) has the molecular formula C20H16Cl2FN3O3S and a molecular weight of 468.34 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID5032279
Molecular FormulaC20H16Cl2FN3O3S
Molecular Weight468.34 g/mol
Exact Mass467.03
IUPAC Name(3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccc(Cl)c(Cl)c2)c(=O)n(C)c1=O
InChIInChI=1S/C20H16Cl2FN3O3S/c1-25-18(27)16(19(28)26(2)20(25)29)17(24-13-6-4-12(23)5-7-13)30-10-11-3-8-14(21)15(22)9-11/h3-9,27H,10H2,1-2H3/b24-17-
InChIKeyLDGCRVWQGSLKCW-ULJHMMPZSA-N
XLogP4.25
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.34
LogP ≤ 54.25
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-(5-chloro-2-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3991403
(4-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4222465
(2,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4325381
benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094056
(2-chlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168278
5-[(benzylsulfanyl)(phenylamino)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1417175
5-{[(3,4-dichlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1418803
5-{[(3-chlorobenzyl)sulfanyl](phenylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1540768
5-{[(3,4-dichlorobenzyl)sulfanyl](prop-2-en-1-ylamino)methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1560095
(3,4-dichlorophenyl)methyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3294208

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 5032279) is (3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (3,4-dichlorophenyl)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)c(Cl)c2)c(=O)n(C)c1=O.
What is the InChIKey of (3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is LDGCRVWQGSLKCW-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H16Cl2FN3O3S/c1-25-18(27)16(19(28)26(2)20(25)29)17(24-13-6-4-12(23)5-7-13)30-10-11-3-8-14(21)15(22)9-11/h3-9,27H,10H2,1-2H3/b24-17-.
What are the key properties of (3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 468.34 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 5032279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).