[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

C24H32N4O4S — CID 3432407

About [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (PubChem CID 3432407) has the molecular formula C24H32N4O4S and a molecular weight of 472.61 g/mol. Its IUPAC name is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

Molecular Properties

• Compound Name: [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
• PubChem CID: 3432407
• Molecular Formula: C24H32N4O4S
• Molecular Weight: 472.61 g/mol
• Exact Mass: 472.21
• IUPAC Name: [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
• SMILES: Cc1ccc(/N=C(\SCC(=O)N2C(C)CCCC2C)c2c(O)n(C)c(=O)n(C)c2=O)cc1C
• InChI: InChI=1S/C24H32N4O4S/c1-14-10-11-18(12-15(14)2)25-21(20-22(30)26(5)24(32)27(6)23(20)31)33-13-19(29)28-16(3)8-7-9-17(28)4/h10-12,16-17,30H,7-9,13H2,1-6H3/b25-21-
• InChIKey: SRXPCMQYNNCEMC-DAFNUICNSA-N
• XLogP: 3.01
• TPSA: 96.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.61
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

The IUPAC name of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate (CID 3432407) is [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate.

What is the SMILES notation for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

The canonical SMILES for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is Cc1ccc(/N=C(\SCC(=O)N2C(C)CCCC2C)c2c(O)n(C)c(=O)n(C)c2=O)cc1C.

What is the InChIKey of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

The InChIKey is SRXPCMQYNNCEMC-DAFNUICNSA-N. The full InChI is InChI=1S/C24H32N4O4S/c1-14-10-11-18(12-15(14)2)25-21(20-22(30)26(5)24(32)27(6)23(20)31)33-13-19(29)28-16(3)8-7-9-17(28)4/h10-12,16-17,30H,7-9,13H2,1-6H3/b25-21-.

What are the key properties of [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate?

[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate has a molecular weight of 472.61 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate is sourced from PubChem (CID 3432407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).