4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide

C25H26BrN7O2S — CID 17072314

IUPAC4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide
SMILESCn1c(=O)c2c(nc(N3CCN(C(=S)Nc4ccccc4)CC3)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C25H26BrN7O2S/c1-29-21-20(22(34)30(2)25(29)35)33(16-17-8-10-18(26)11-9-17)23(28-21)31-12-14-32(15-13-31)24(36)27-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H,27,36)
InChIKeyIOTWZXYACUVVKG-UHFFFAOYSA-N
MW568.50 g/mol
LogP2.76
Rot. Bonds4

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

4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide (PubChem CID 17072314) has the molecular formula C25H26BrN7O2S and a molecular weight of 568.50 g/mol. Its IUPAC name is 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide
PubChem CID17072314
Molecular FormulaC25H26BrN7O2S
Molecular Weight568.50 g/mol
Exact Mass567.11
IUPAC Name4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide
SMILESCn1c(=O)c2c(nc(N3CCN(C(=S)Nc4ccccc4)CC3)n2Cc2ccc(Br)cc2)n(C)c1=O
InChIInChI=1S/C25H26BrN7O2S/c1-29-21-20(22(34)30(2)25(29)35)33(16-17-8-10-18(26)11-9-17)23(28-21)31-12-14-32(15-13-31)24(36)27-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H,27,36)
InChIKeyIOTWZXYACUVVKG-UHFFFAOYSA-N
XLogP2.76
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(4-butylphenyl)piperazine-1-carbothioamide
CID 17072379
4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 17072324
N-(3,5-dimethoxyphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072008
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-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072151
N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072022
7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-[4-(thiophene-2-carbonyl)piperazin-1-yl]purine-2,6-dione
CID 17072364
N-(2,3-dimethylphenyl)-4-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072239
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156
N-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072004
N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071943

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide (CID 17072314) is 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide is Cn1c(=O)c2c(nc(N3CCN(C(=S)Nc4ccccc4)CC3)n2Cc2ccc(Br)cc2)n(C)c1=O.
What is the InChIKey of 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide?
The InChIKey is IOTWZXYACUVVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN7O2S/c1-29-21-20(22(34)30(2)25(29)35)33(16-17-8-10-18(26)11-9-17)23(28-21)31-12-14-32(15-13-31)24(36)27-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H,27,36).
What are the key properties of 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide?
4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide has a molecular weight of 568.50 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 4-[7-[(4-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 17072314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).