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

C26H25N3O3S — CID 3926470

IUPACnaphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCc2cccc3ccccc23)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C26H25N3O3S/c1-16-12-13-20(14-17(16)2)27-23(22-24(30)28(3)26(32)29(4)25(22)31)33-15-19-10-7-9-18-8-5-6-11-21(18)19/h5-14,30H,15H2,1-4H3/b27-23-
InChIKeyQDLICBOAGMJPLV-VYIQYICTSA-N
MW459.57 g/mol
LogP4.57
Rot. Bonds4

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

naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3926470) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID3926470
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Namenaphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCc2cccc3ccccc23)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
InChIInChI=1S/C26H25N3O3S/c1-16-12-13-20(14-17(16)2)27-23(22-24(30)28(3)26(32)29(4)25(22)31)33-15-19-10-7-9-18-8-5-6-11-21(18)19/h5-14,30H,15H2,1-4H3/b27-23-
InChIKeyQDLICBOAGMJPLV-VYIQYICTSA-N
XLogP4.57
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.57
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

6-Hydroxy-1,3-dimethyl-5-(naphthalen-2-yliminomethyl)pyrimidine-2,4-dione
CID 137098387
5-(Anthracen-2-yliminomethyl)-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 137648512
5-(Anthracen-2-yliminomethyl)-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 137649094
naphthalen-1-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137093976
benzyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094056
naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137168347
6-Hydroxy-3-methyl-5-[2-(naphthalen-1-YL)-2,3-dihydro-1,5-benzothiazepin-4-YL]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 135594956
3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 169306264
3-benzyl-5-[[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 174145331
5-[(benzylsulfanyl)(phenylamino)methylidene]-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 1417175
naphthalen-2-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3284841
[2-(azepan-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3341789

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3926470) is naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCc2cccc3ccccc23)c2c(O)n(C)c(=O)n(C)c2=O)cc1C.
What is the InChIKey of naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is QDLICBOAGMJPLV-VYIQYICTSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-16-12-13-20(14-17(16)2)27-23(22-24(30)28(3)26(32)29(4)25(22)31)33-15-19-10-7-9-18-8-5-6-11-21(18)19/h5-14,30H,15H2,1-4H3/b27-23-.
What are the key properties of naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 459.57 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3926470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).