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

C20H17Cl2N3O3S — CID 3373680

IUPAC(2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(Cl)cc2)SCc2ccccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C20H17Cl2N3O3S/c1-24-18(26)16(19(27)25(2)20(24)28)17(23-14-9-7-13(21)8-10-14)29-11-12-5-3-4-6-15(12)22/h3-10,26H,11H2,1-2H3/b23-17-
InChIKeyUGBNFIYFDBYECU-QJOMJCCJSA-N
MW450.35 g/mol
LogP4.11
Rot. Bonds4

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

(2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3373680) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is (2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3373680
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name(2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(Cl)cc2)SCc2ccccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C20H17Cl2N3O3S/c1-24-18(26)16(19(27)25(2)20(24)28)17(23-14-9-7-13(21)8-10-14)29-11-12-5-3-4-6-15(12)22/h3-10,26H,11H2,1-2H3/b23-17-
InChIKeyUGBNFIYFDBYECU-QJOMJCCJSA-N
XLogP4.11
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.35
LogP ≤ 54.11
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
[2-(3-chloro-2-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3939825
(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
(3,4-dichlorophenyl)methyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5032279
[2-(2-fluoroanilino)-2-oxoethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093792
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094021
benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094056
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094173
[2-(3-chloro-4-methylanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094183

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3373680) is (2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(Cl)cc2)SCc2ccccc2Cl)c(=O)n(C)c1=O.
What is the InChIKey of (2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is UGBNFIYFDBYECU-QJOMJCCJSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c1-24-18(26)16(19(27)25(2)20(24)28)17(23-14-9-7-13(21)8-10-14)29-11-12-5-3-4-6-15(12)22/h3-10,26H,11H2,1-2H3/b23-17-.
What are the key properties of (2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
(2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 450.35 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3373680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).