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

C26H27Cl2N7O2S — CID 17072151

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

N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (PubChem CID 17072151) has the molecular formula C26H27Cl2N7O2S and a molecular weight of 572.52 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.

Molecular Properties

• Compound Name: N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
• PubChem CID: 17072151
• Molecular Formula: C26H27Cl2N7O2S
• Molecular Weight: 572.52 g/mol
• Exact Mass: 571.13
• IUPAC Name: N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
• SMILES: Cc1c(Cl)cccc1NC(=S)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C26H27Cl2N7O2S/c1-16-19(28)5-4-6-20(16)29-25(38)34-13-11-33(12-14-34)24-30-22-21(23(36)32(3)26(37)31(22)2)35(24)15-17-7-9-18(27)10-8-17/h4-10H,11-15H2,1-3H3,(H,29,38)
• InChIKey: WEPHRFBCWQTSCK-UHFFFAOYSA-N
• XLogP: 3.62
• 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	572.52
LogP ≤ 5	3.62
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-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?

The IUPAC name of N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (CID 17072151) is N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.

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

The canonical SMILES for N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is Cc1c(Cl)cccc1NC(=S)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)CC1.

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

The InChIKey is WEPHRFBCWQTSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2S/c1-16-19(28)5-4-6-20(16)29-25(38)34-13-11-33(12-14-34)24-30-22-21(23(36)32(3)26(37)31(22)2)35(24)15-17-7-9-18(27)10-8-17/h4-10H,11-15H2,1-3H3,(H,29,38).

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

N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide has a molecular weight of 572.52 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 17072151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).