N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide

C27H30FN7O2S — CID 17072239

About N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide

N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (PubChem CID 17072239) has the molecular formula C27H30FN7O2S and a molecular weight of 535.65 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
• PubChem CID: 17072239
• Molecular Formula: C27H30FN7O2S
• Molecular Weight: 535.65 g/mol
• Exact Mass: 535.22
• IUPAC Name: N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
• SMILES: Cc1cccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1C
• InChI: InChI=1S/C27H30FN7O2S/c1-17-6-5-7-21(18(17)2)29-26(38)34-14-12-33(13-15-34)25-30-23-22(24(36)32(4)27(37)31(23)3)35(25)16-19-8-10-20(28)11-9-19/h5-11H,12-16H2,1-4H3,(H,29,38)
• InChIKey: GCMRZSYMIFFQMU-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 80.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.65
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?

The IUPAC name of N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (CID 17072239) is N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.

What is the SMILES notation for N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?

The canonical SMILES for N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1C.

What is the InChIKey of N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?

The InChIKey is GCMRZSYMIFFQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O2S/c1-17-6-5-7-21(18(17)2)29-26(38)34-14-12-33(13-15-34)25-30-23-22(24(36)32(4)27(37)31(23)3)35(25)16-19-8-10-20(28)11-9-19/h5-11H,12-16H2,1-4H3,(H,29,38).

What are the key properties of N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?

N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide has a molecular weight of 535.65 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 17072239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).