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

C27H30ClN7O2S — CID 17072004

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

N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (PubChem CID 17072004) has the molecular formula C27H30ClN7O2S and a molecular weight of 552.10 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
• PubChem CID: 17072004
• Molecular Formula: C27H30ClN7O2S
• Molecular Weight: 552.10 g/mol
• Exact Mass: 551.19
• IUPAC Name: N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
• SMILES: Cc1ccc(Cn2c(N3CCN(C(=S)Nc4ccc(Cl)cc4C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C27H30ClN7O2S/c1-17-5-7-19(8-6-17)16-35-22-23(31(3)27(37)32(4)24(22)36)30-25(35)33-11-13-34(14-12-33)26(38)29-21-10-9-20(28)15-18(21)2/h5-10,15H,11-14,16H2,1-4H3,(H,29,38)
• InChIKey: AJJTUPNHNCPCAV-UHFFFAOYSA-N
• XLogP: 3.27
• 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	552.10
LogP ≤ 5	3.27
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-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?

The IUPAC name of N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (CID 17072004) is N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.

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

The canonical SMILES for N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is Cc1ccc(Cn2c(N3CCN(C(=S)Nc4ccc(Cl)cc4C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1.

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

The InChIKey is AJJTUPNHNCPCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2S/c1-17-5-7-19(8-6-17)16-35-22-23(31(3)27(37)32(4)24(22)36)30-25(35)33-11-13-34(14-12-33)26(38)29-21-10-9-20(28)15-18(21)2/h5-10,15H,11-14,16H2,1-4H3,(H,29,38).

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

N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide has a molecular weight of 552.10 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 17072004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).