4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide

C29H35N7O2S — CID 17072379

IUPAC4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H35N7O2S/c1-4-5-9-21-12-14-23(15-13-21)30-28(39)35-18-16-34(17-19-35)27-31-25-24(26(37)33(3)29(38)32(25)2)36(27)20-22-10-7-6-8-11-22/h6-8,10-15H,4-5,9,16-20H2,1-3H3,(H,30,39)
InChIKeyTXYPLVBQTQXZCA-UHFFFAOYSA-N
MW545.71 g/mol
LogP3.34
Rot. Bonds7

About 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide

4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide (PubChem CID 17072379) has the molecular formula C29H35N7O2S and a molecular weight of 545.71 g/mol. Its IUPAC name is 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide
PubChem CID17072379
Molecular FormulaC29H35N7O2S
Molecular Weight545.71 g/mol
Exact Mass545.26
IUPAC Name4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1
InChIInChI=1S/C29H35N7O2S/c1-4-5-9-21-12-14-23(15-13-21)30-28(39)35-18-16-34(17-19-35)27-31-25-24(26(37)33(3)29(38)32(25)2)36(27)20-22-10-7-6-8-11-22/h6-8,10-15H,4-5,9,16-20H2,1-3H3,(H,30,39)
InChIKeyTXYPLVBQTQXZCA-UHFFFAOYSA-N
XLogP3.34
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.71
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide with MolForge

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Related Compounds

4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide
CID 17072314
4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
CID 17072376
4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17072166
N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072022
N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072239
N-(3,5-dimethoxyphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072008
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072151
N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071943
4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 17072324
N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072004
7-benzyl-1,3-dimethyl-8-morpholin-4-ylpurine-2,6-dione
CID 979191

Frequently Asked Questions

What is the IUPAC name of 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide (CID 17072379) is 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide is CCCCc1ccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide?
The InChIKey is TXYPLVBQTQXZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2S/c1-4-5-9-21-12-14-23(15-13-21)30-28(39)35-18-16-34(17-19-35)27-31-25-24(26(37)33(3)29(38)32(25)2)36(27)20-22-10-7-6-8-11-22/h6-8,10-15H,4-5,9,16-20H2,1-3H3,(H,30,39).
What are the key properties of 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide?
4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide has a molecular weight of 545.71 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17072379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).