2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide

C17H20N6O3S — CID 27370851

IUPAC2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide
SMILESCc1ccc(Cn2c(=O)c3c(nc(SCC(=O)NN)n3C)n(C)c2=O)cc1
InChIInChI=1S/C17H20N6O3S/c1-10-4-6-11(7-5-10)8-23-15(25)13-14(22(3)17(23)26)19-16(21(13)2)27-9-12(24)20-18/h4-7H,8-9,18H2,1-3H3,(H,20,24)
InChIKeyUSKLWOUERIJRPX-UHFFFAOYSA-N
MW388.45 g/mol
LogP-0.13
Rot. Bonds5

About 2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide

2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide (PubChem CID 27370851) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide.

Molecular Properties

Compound Name2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide
PubChem CID27370851
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide
SMILESCc1ccc(Cn2c(=O)c3c(nc(SCC(=O)NN)n3C)n(C)c2=O)cc1
InChIInChI=1S/C17H20N6O3S/c1-10-4-6-11(7-5-10)8-23-15(25)13-14(22(3)17(23)26)19-16(21(13)2)27-9-12(24)20-18/h4-7H,8-9,18H2,1-3H3,(H,20,24)
InChIKeyUSKLWOUERIJRPX-UHFFFAOYSA-N
XLogP-0.13
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethyl-3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 3190057
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
1-ethyl-3,7-dimethyl-8-[2-(4-methylphenyl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 1143398
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 3188071
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N,N-diethylacetamide
CID 1173870
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
4,7,8-trimethyl-2,6-bis[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16623568
8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3152863
N-phenyl-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 5308165

Frequently Asked Questions

What is the IUPAC name of 2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide?
The IUPAC name of 2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide (CID 27370851) is 2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide.
What is the SMILES notation for 2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide?
The canonical SMILES for 2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide is Cc1ccc(Cn2c(=O)c3c(nc(SCC(=O)NN)n3C)n(C)c2=O)cc1.
What is the InChIKey of 2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide?
The InChIKey is USKLWOUERIJRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-10-4-6-11(7-5-10)8-23-15(25)13-14(22(3)17(23)26)19-16(21(13)2)27-9-12(24)20-18/h4-7H,8-9,18H2,1-3H3,(H,20,24).
What are the key properties of 2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide?
2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide has a molecular weight of 388.45 g/mol, XLogP of -0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide is sourced from PubChem (CID 27370851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).