N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

C17H19N5O3S — CID 1172251

IUPACN-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C17H19N5O3S/c1-10-5-7-11(8-6-10)18-12(23)9-26-16-19-14-13(20(16)2)15(24)22(4)17(25)21(14)3/h5-8H,9H2,1-4H3,(H,18,23)
InChIKeyBHPMLZGXXAZFPG-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.01
Rot. Bonds4

About N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (PubChem CID 1172251) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
PubChem CID1172251
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC NameN-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1
InChIInChI=1S/C17H19N5O3S/c1-10-5-7-11(8-6-10)18-12(23)9-26-16-19-14-13(20(16)2)15(24)22(4)17(25)21(14)3/h5-8H,9H2,1-4H3,(H,18,23)
InChIKeyBHPMLZGXXAZFPG-UHFFFAOYSA-N
XLogP1.01
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
HC-030031
CID 1150897
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine
CID 447371
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
Stk237441
CID 2785128
L-97-1
CID 11627742

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The IUPAC name of N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide (CID 1172251) is N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The canonical SMILES for N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is Cc1ccc(NC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
The InChIKey is BHPMLZGXXAZFPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-10-5-7-11(8-6-10)18-12(23)9-26-16-19-14-13(20(16)2)15(24)22(4)17(25)21(14)3/h5-8H,9H2,1-4H3,(H,18,23).
What are the key properties of N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide?
N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide has a molecular weight of 373.44 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide is sourced from PubChem (CID 1172251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).