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

C26H27Cl2N7O2S — CID 17071943

IUPACN-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
SMILESCc1cccc(Cn2c(N3CCN(C(=S)Nc4ccc(Cl)cc4Cl)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C26H27Cl2N7O2S/c1-16-5-4-6-17(13-16)15-35-21-22(31(2)26(37)32(3)23(21)36)30-24(35)33-9-11-34(12-10-33)25(38)29-20-8-7-18(27)14-19(20)28/h4-8,13-14H,9-12,15H2,1-3H3,(H,29,38)
InChIKeyZQTHGVCGWVCCFN-UHFFFAOYSA-N
MW572.52 g/mol
LogP3.62
Rot. Bonds4

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

N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (PubChem CID 17071943) has the molecular formula C26H27Cl2N7O2S and a molecular weight of 572.52 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
PubChem CID17071943
Molecular FormulaC26H27Cl2N7O2S
Molecular Weight572.52 g/mol
Exact Mass571.13
IUPAC NameN-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
SMILESCc1cccc(Cn2c(N3CCN(C(=S)Nc4ccc(Cl)cc4Cl)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C26H27Cl2N7O2S/c1-16-5-4-6-17(13-16)15-35-21-22(31(2)26(37)32(3)23(21)36)30-24(35)33-9-11-34(12-10-33)25(38)29-20-8-7-18(27)14-19(20)28/h4-8,13-14H,9-12,15H2,1-3H3,(H,29,38)
InChIKeyZQTHGVCGWVCCFN-UHFFFAOYSA-N
XLogP3.62
TPSA80.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.52
LogP ≤ 53.62
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-(4-chloro-2-methylphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072004
N-(3-chloro-2-methylphenyl)-4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072151
4-[7-[(4-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 17072166
N-cyclopropyl-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17071947
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-(4-chlorophenyl)-2-[4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
CID 17071967
4-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
CID 17072376
8-(4-benzoylpiperazin-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071977
8-(azepan-1-yl)-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983107
8-[4-(2-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 17071982
N-(3,5-dimethoxyphenyl)-4-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide
CID 17072008

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide (CID 17071943) is N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is Cc1cccc(Cn2c(N3CCN(C(=S)Nc4ccc(Cl)cc4Cl)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?
The InChIKey is ZQTHGVCGWVCCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2S/c1-16-5-4-6-17(13-16)15-35-21-22(31(2)26(37)32(3)23(21)36)30-24(35)33-9-11-34(12-10-33)25(38)29-20-8-7-18(27)14-19(20)28/h4-8,13-14H,9-12,15H2,1-3H3,(H,29,38).
What are the key properties of N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide?
N-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-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-(2,4-dichlorophenyl)-4-[1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,6-dioxopurin-8-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 17071943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).