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

C27H31N7O4S — CID 17072376

IUPAC4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C27H31N7O4S/c1-30-23-22(24(35)31(2)27(30)36)34(17-18-8-6-5-7-9-18)25(29-23)32-12-14-33(15-13-32)26(39)28-20-11-10-19(37-3)16-21(20)38-4/h5-11,16H,12-15,17H2,1-4H3,(H,28,39)
InChIKeyYHZOBRYUKUBJGE-UHFFFAOYSA-N
MW549.66 g/mol
LogP2.02
Rot. Bonds6

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

4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 17072376) has the molecular formula C27H31N7O4S and a molecular weight of 549.66 g/mol. Its IUPAC name is 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
PubChem CID17072376
Molecular FormulaC27H31N7O4S
Molecular Weight549.66 g/mol
Exact Mass549.22
IUPAC Name4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)c(OC)c1
InChIInChI=1S/C27H31N7O4S/c1-30-23-22(24(35)31(2)27(30)36)34(17-18-8-6-5-7-9-18)25(29-23)32-12-14-33(15-13-32)26(39)28-20-11-10-19(37-3)16-21(20)38-4/h5-11,16H,12-15,17H2,1-4H3,(H,28,39)
InChIKeyYHZOBRYUKUBJGE-UHFFFAOYSA-N
XLogP2.02
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethoxyphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072008
4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide
CID 17072314
N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071943
N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072004
4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide
CID 17072379
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-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072151
N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072239
4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 17072324
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071947
7-benzyl-8-[3-[(4-methoxyphenyl)methyl]piperazin-1-yl]-1,3-dimethylpurine-2,6-dione
CID 23083655

Frequently Asked Questions

What is the IUPAC name of 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide (CID 17072376) is 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)c(OC)c1.
What is the InChIKey of 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is YHZOBRYUKUBJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4S/c1-30-23-22(24(35)31(2)27(30)36)34(17-18-8-6-5-7-9-18)25(29-23)32-12-14-33(15-13-32)26(39)28-20-11-10-19(37-3)16-21(20)38-4/h5-11,16H,12-15,17H2,1-4H3,(H,28,39).
What are the key properties of 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide?
4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 549.66 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17072376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).