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

C20H19N3O3S — CID 1417175

IUPACbenzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H19N3O3S/c1-22-18(24)16(19(25)23(2)20(22)26)17(21-15-11-7-4-8-12-15)27-13-14-9-5-3-6-10-14/h3-12,24H,13H2,1-2H3/b21-17-
InChIKeyJIYYKGZDYKUWIW-FXBPSFAMSA-N
MW381.46 g/mol
LogP2.80
Rot. Bonds4

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

benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (PubChem CID 1417175) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.

Molecular Properties

Compound Namebenzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
PubChem CID1417175
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Namebenzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate
SMILESCn1c(O)c(/C(=N/c2ccccc2)SCc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C20H19N3O3S/c1-22-18(24)16(19(25)23(2)20(22)26)17(21-15-11-7-4-8-12-15)27-13-14-9-5-3-6-10-14/h3-12,24H,13H2,1-2H3/b21-17-
InChIKeyJIYYKGZDYKUWIW-FXBPSFAMSA-N
XLogP2.80
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 52.80
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'}

Analyze benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The IUPAC name of benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate (CID 1417175) is benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate.
What is the SMILES notation for benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The canonical SMILES for benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is Cn1c(O)c(/C(=N/c2ccccc2)SCc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
The InChIKey is JIYYKGZDYKUWIW-FXBPSFAMSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-22-18(24)16(19(25)23(2)20(22)26)17(21-15-11-7-4-8-12-15)27-13-14-9-5-3-6-10-14/h3-12,24H,13H2,1-2H3/b21-17-.
What are the key properties of benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate?
benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate has a molecular weight of 381.46 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-hydroxy-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboximidothioate is sourced from PubChem (CID 1417175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).