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

C24H20FN3O3S — CID 137168347

IUPACnaphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccc3ccccc3c2)c(=O)n(C)c1=O
InChIInChI=1S/C24H20FN3O3S/c1-27-22(29)20(23(30)28(2)24(27)31)21(26-19-11-9-18(25)10-12-19)32-14-15-7-8-16-5-3-4-6-17(16)13-15/h3-13,29H,14H2,1-2H3/b26-21-
InChIKeyVSWVBPVMFGQSNR-QLYXXIJNSA-N
MW449.51 g/mol
LogP4.09
Rot. Bonds4

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

naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 137168347) has the molecular formula C24H20FN3O3S and a molecular weight of 449.51 g/mol. Its IUPAC name is naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namenaphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
PubChem CID137168347
Molecular FormulaC24H20FN3O3S
Molecular Weight449.51 g/mol
Exact Mass449.12
IUPAC Namenaphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccc3ccccc3c2)c(=O)n(C)c1=O
InChIInChI=1S/C24H20FN3O3S/c1-27-22(29)20(23(30)28(2)24(27)31)21(26-19-11-9-18(25)10-12-19)32-14-15-7-8-16-5-3-4-6-17(16)13-15/h3-13,29H,14H2,1-2H3/b26-21-
InChIKeyVSWVBPVMFGQSNR-QLYXXIJNSA-N
XLogP4.09
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.09
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
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
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
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
naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
CID 3894557
benzyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899012
naphthalen-2-ylmethyl N-(4-chlorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3909156
naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3926470

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The IUPAC name of naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 137168347) is naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.
What is the SMILES notation for naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The canonical SMILES for naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccc(F)cc2)SCc2ccc3ccccc3c2)c(=O)n(C)c1=O.
What is the InChIKey of naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
The InChIKey is VSWVBPVMFGQSNR-QLYXXIJNSA-N. The full InChI is InChI=1S/C24H20FN3O3S/c1-27-22(29)20(23(30)28(2)24(27)31)21(26-19-11-9-18(25)10-12-19)32-14-15-7-8-16-5-3-4-6-17(16)13-15/h3-13,29H,14H2,1-2H3/b26-21-.
What are the key properties of naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?
naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 449.51 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-ylmethyl N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 137168347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).