7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione

C14H13ClN4O2S — CID 712735

IUPAC7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)c2c([nH]c(=S)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C14H13ClN4O2S/c1-17-11-10(12(20)18(2)14(17)21)19(13(22)16-11)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3,(H,16,22)
InChIKeyYXYANQTXNMBVLE-UHFFFAOYSA-N
MW336.80 g/mol
LogP1.80
Rot. Bonds2

About 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione

7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione (PubChem CID 712735) has the molecular formula C14H13ClN4O2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
PubChem CID712735
Molecular FormulaC14H13ClN4O2S
Molecular Weight336.80 g/mol
Exact Mass336.04
IUPAC Name7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
SMILESCn1c(=O)c2c([nH]c(=S)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C14H13ClN4O2S/c1-17-11-10(12(20)18(2)14(17)21)19(13(22)16-11)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3,(H,16,22)
InChIKeyYXYANQTXNMBVLE-UHFFFAOYSA-N
XLogP1.80
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione 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

7-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione
CID 549209
7-[(3,4-diethoxyphenyl)methyl]-1,3-dimethyl-9H-purine-2,6,8-trione
CID 1263492
7-[(3-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1016149
2-[(3-chlorophenyl)methyl]-4,7,8-trimethyl-6H-purino[7,8-a]imidazole-1,3-dione
CID 16812021
6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 63546761
8-amino-7-[(3-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 66485201
3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 56771636
9-[(3,4-dichlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
CID 22300619
3-methyl-7-[(4-methylphenyl)methyl]-8-sulfanylidene-9H-purine-2,6-dione
CID 677667
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione
CID 1081327
2-[(3-chlorophenyl)methyl]-4,6,7,8-tetramethylpurino[7,8-a]imidazole-1,3-dione
CID 3163168
1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one
CID 62533456

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione (CID 712735) is 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione is Cn1c(=O)c2c([nH]c(=S)n2Cc2cccc(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
The InChIKey is YXYANQTXNMBVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O2S/c1-17-11-10(12(20)18(2)14(17)21)19(13(22)16-11)7-8-4-3-5-9(15)6-8/h3-6H,7H2,1-2H3,(H,16,22).
What are the key properties of 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione?
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione has a molecular weight of 336.80 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione is sourced from PubChem (CID 712735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).