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

C25H23N3O3S — CID 137093898

IUPACnaphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCc2ccc3ccccc3c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H23N3O3S/c1-16-8-12-20(13-9-16)26-22(21-23(29)27(2)25(31)28(3)24(21)30)32-15-17-10-11-18-6-4-5-7-19(18)14-17/h4-14,29H,15H2,1-3H3/b26-22-
InChIKeyPHGMGSVDMFIKFR-ROMGYVFFSA-N
MW445.54 g/mol
LogP4.26
Rot. Bonds4

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

naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137093898) has the molecular formula C25H23N3O3S and a molecular weight of 445.54 g/mol. Its IUPAC name is naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137093898
Molecular FormulaC25H23N3O3S
Molecular Weight445.54 g/mol
Exact Mass445.15
IUPAC Namenaphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCc1ccc(/N=C(\SCc2ccc3ccccc3c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H23N3O3S/c1-16-8-12-20(13-9-16)26-22(21-23(29)27(2)25(31)28(3)24(21)30)32-15-17-10-11-18-6-4-5-7-19(18)14-17/h4-14,29H,15H2,1-3H3/b26-22-
InChIKeyPHGMGSVDMFIKFR-ROMGYVFFSA-N
XLogP4.26
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.26
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-(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
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
prop-2-enyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3366361
[2-(3,5-dimethylanilino)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3574490
benzyl N-(4-ethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3644964
benzyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3882985

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate (CID 137093898) is naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCc2ccc3ccccc3c2)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is PHGMGSVDMFIKFR-ROMGYVFFSA-N. The full InChI is InChI=1S/C25H23N3O3S/c1-16-8-12-20(13-9-16)26-22(21-23(29)27(2)25(31)28(3)24(21)30)32-15-17-10-11-18-6-4-5-7-19(18)14-17/h4-14,29H,15H2,1-3H3/b26-22-.
What are the key properties of naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate?
naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 445.54 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl 4-hydroxy-1,3-dimethyl-N-(4-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137093898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).