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

C26H25N3O4S — CID 3929454

IUPACnaphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCc2cccc3ccccc23)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C26H25N3O4S/c1-4-33-20-14-12-19(13-15-20)27-23(22-24(30)28(2)26(32)29(3)25(22)31)34-16-18-10-7-9-17-8-5-6-11-21(17)18/h5-15,30H,4,16H2,1-3H3/b27-23-
InChIKeyYJOWSTZVTMYPJB-VYIQYICTSA-N
MW475.57 g/mol
LogP4.35
Rot. Bonds6

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

naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3929454) has the molecular formula C26H25N3O4S and a molecular weight of 475.57 g/mol. Its IUPAC name is naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3929454
Molecular FormulaC26H25N3O4S
Molecular Weight475.57 g/mol
Exact Mass475.16
IUPAC Namenaphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCCOc1ccc(/N=C(\SCc2cccc3ccccc23)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C26H25N3O4S/c1-4-33-20-14-12-19(13-15-20)27-23(22-24(30)28(2)26(32)29(3)25(22)31)34-16-18-10-7-9-17-8-5-6-11-21(17)18/h5-15,30H,4,16H2,1-3H3/b27-23-
InChIKeyYJOWSTZVTMYPJB-VYIQYICTSA-N
XLogP4.35
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.35
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 N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3373685
2-(4-methylphenoxy)ethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 5226996
[2-(4-ethoxyanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3265153
2-(4-methylphenoxy)ethyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3303382
2-phenoxyethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3329079
naphthalen-2-ylmethyl 4-hydroxy-N-(4-methoxyphenyl)-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3368462
[2-(2,6-dimethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3560171
[2-(4-ethylanilino)-2-oxoethyl] N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3881458
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3884086
methyl 2-[N-(4-ethoxyphenyl)-C-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)carbonimidoyl]sulfanylacetate
CID 3894134
2-phenoxyethyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3903829
propyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3917086

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3929454) is naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is CCOc1ccc(/N=C(\SCc2cccc3ccccc23)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is YJOWSTZVTMYPJB-VYIQYICTSA-N. The full InChI is InChI=1S/C26H25N3O4S/c1-4-33-20-14-12-19(13-15-20)27-23(22-24(30)28(2)26(32)29(3)25(22)31)34-16-18-10-7-9-17-8-5-6-11-21(17)18/h5-15,30H,4,16H2,1-3H3/b27-23-.
What are the key properties of naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 475.57 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl N-(4-ethoxyphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3929454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).