naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate

C24H21N3O3S — CID 3894557

IUPACnaphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCc2cccc3ccccc23)c(=O)n(C)c1=O
InChIInChI=1S/C24H21N3O3S/c1-26-22(28)20(23(29)27(2)24(26)30)21(25-18-12-4-3-5-13-18)31-15-17-11-8-10-16-9-6-7-14-19(16)17/h3-14,28H,15H2,1-2H3/b25-21-
InChIKeyTWLPESZXVGCUDH-DAFNUICNSA-N
MW431.52 g/mol
LogP3.95
Rot. Bonds4

About naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate

naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (PubChem CID 3894557) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
PubChem CID3894557
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Namenaphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCc2cccc3ccccc23)c(=O)n(C)c1=O
InChIInChI=1S/C24H21N3O3S/c1-26-22(28)20(23(29)27(2)24(26)30)21(25-18-12-4-3-5-13-18)31-15-17-11-8-10-16-9-6-7-14-19(16)17/h3-14,28H,15H2,1-2H3/b25-21-
InChIKeyTWLPESZXVGCUDH-DAFNUICNSA-N
XLogP3.95
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.95
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
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
benzyl 4-hydroxy-1,3-dimethyl-N-(3-methylphenyl)-2,6-dioxopyrimidine-5-carboximidothioate
CID 3899012

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The IUPAC name of naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (CID 3894557) is naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.
What is the SMILES notation for naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The canonical SMILES for naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccccc2)SCc2cccc3ccccc23)c(=O)n(C)c1=O.
What is the InChIKey of naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The InChIKey is TWLPESZXVGCUDH-DAFNUICNSA-N. The full InChI is InChI=1S/C24H21N3O3S/c1-26-22(28)20(23(29)27(2)24(26)30)21(25-18-12-4-3-5-13-18)31-15-17-11-8-10-16-9-6-7-14-19(16)17/h3-14,28H,15H2,1-2H3/b25-21-.
What are the key properties of naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate has a molecular weight of 431.52 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is sourced from PubChem (CID 3894557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).