naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C25H23N3O4S — CID 3368462

IUPACnaphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCc2ccc3ccccc3c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H23N3O4S/c1-27-23(29)21(24(30)28(2)25(27)31)22(26-19-10-12-20(32-3)13-11-19)33-15-16-8-9-17-6-4-5-7-18(17)14-16/h4-14,29H,15H2,1-3H3/b26-22-
InChIKeyJPDXDNYIZQISSD-ROMGYVFFSA-N
MW461.54 g/mol
LogP3.96
Rot. Bonds5

About naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3368462) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3368462
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Namenaphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCOc1ccc(/N=C(\SCc2ccc3ccccc3c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H23N3O4S/c1-27-23(29)21(24(30)28(2)25(27)31)22(26-19-10-12-20(32-3)13-11-19)33-15-16-8-9-17-6-4-5-7-18(17)14-16/h4-14,29H,15H2,1-3H3/b26-22-
InChIKeyJPDXDNYIZQISSD-ROMGYVFFSA-N
XLogP3.96
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
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

2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3329079
prop-2-enyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3413387
[2-(4-methoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3485129
butyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3520267
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3653270
ethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3894558
2-phenoxyethyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3903829
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3917712
naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3929454
benzyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3938304
2-phenoxyethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3966316
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 4024431

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3368462) is naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is COc1ccc(/N=C(\SCc2ccc3ccccc3c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is JPDXDNYIZQISSD-ROMGYVFFSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-27-23(29)21(24(30)28(2)25(27)31)22(26-19-10-12-20(32-3)13-11-19)33-15-16-8-9-17-6-4-5-7-18(17)14-16/h4-14,29H,15H2,1-3H3/b26-22-.
What are the key properties of naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 461.54 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3368462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).