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

C21H19Cl2N3O3S — CID 5039684

IUPAC(2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCc2ccc(Cl)cc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H19Cl2N3O3S/c1-12-4-8-15(9-5-12)24-18(30-11-13-6-7-14(22)10-16(13)23)17-19(27)25(2)21(29)26(3)20(17)28/h4-10,27H,11H2,1-3H3/b24-18-
InChIKeyMSGUWESVOLWCAC-MOHJPFBDSA-N
MW464.37 g/mol
LogP4.42
Rot. Bonds4

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

(2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 5039684) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID5039684
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC Name(2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCc2ccc(Cl)cc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C21H19Cl2N3O3S/c1-12-4-8-15(9-5-12)24-18(30-11-13-6-7-14(22)10-16(13)23)17-19(27)25(2)21(29)26(3)20(17)28/h4-10,27H,11H2,1-3H3/b24-18-
InChIKeyMSGUWESVOLWCAC-MOHJPFBDSA-N
XLogP4.42
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 54.42
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

benzyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5000028
(4-chlorophenyl)methyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168227
naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093898
ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899014
[2-oxo-2-(propylamino)ethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3922664
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137093696
2-(2-chlorophenoxy)ethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 137168181
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168226
[2-(3-chloroanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4620794
propyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3917086
[2-(3-methoxyanilino)-2-oxoethyl] 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3975229
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3903828

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of (2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 5039684) is (2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCc2ccc(Cl)cc2Cl)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of (2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is MSGUWESVOLWCAC-MOHJPFBDSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c1-12-4-8-15(9-5-12)24-18(30-11-13-6-7-14(22)10-16(13)23)17-19(27)25(2)21(29)26(3)20(17)28/h4-10,27H,11H2,1-3H3/b24-18-.
What are the key properties of (2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
(2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 464.37 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 5039684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).