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

C27H30ClN7O2S — CID 17072166

IUPAC4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C27H30ClN7O2S/c1-17-6-5-7-21(18(17)2)29-26(38)34-14-12-33(13-15-34)25-30-23-22(24(36)32(4)27(37)31(23)3)35(25)16-19-8-10-20(28)11-9-19/h5-11H,12-16H2,1-4H3,(H,29,38)
InChIKeyMRFOYVMSGLMDQM-UHFFFAOYSA-N
MW552.10 g/mol
LogP3.27
Rot. Bonds4

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

4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 17072166) has the molecular formula C27H30ClN7O2S and a molecular weight of 552.10 g/mol. Its IUPAC name is 4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID17072166
Molecular FormulaC27H30ClN7O2S
Molecular Weight552.10 g/mol
Exact Mass551.19
IUPAC Name4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1cccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)c1C
InChIInChI=1S/C27H30ClN7O2S/c1-17-6-5-7-21(18(17)2)29-26(38)34-14-12-33(13-15-34)25-30-23-22(24(36)32(4)27(37)31(23)3)35(25)16-19-8-10-20(28)11-9-19/h5-11H,12-16H2,1-4H3,(H,29,38)
InChIKeyMRFOYVMSGLMDQM-UHFFFAOYSA-N
XLogP3.27
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.10
LogP ≤ 53.27
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

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
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
N-(3-chloro-4-fluorophenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072022
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-(4-butylphenyl)piperazine-1-carbothioamide
CID 17072379
4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
CID 17072376
N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071947
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
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1107302

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide (CID 17072166) is 4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide is Cc1cccc(NC(=S)N2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)c1C.
What is the InChIKey of 4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is MRFOYVMSGLMDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O2S/c1-17-6-5-7-21(18(17)2)29-26(38)34-14-12-33(13-15-34)25-30-23-22(24(36)32(4)27(37)31(23)3)35(25)16-19-8-10-20(28)11-9-19/h5-11H,12-16H2,1-4H3,(H,29,38).
What are the key properties of 4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide?
4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)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 4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17072166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).