8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride

C12H10Cl2N4OS — CID 87735546

IUPAC8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
SMILESCl.Cn1c(-c2ccc(Cl)cc2)nc2c(=O)[nH]c(=S)[nH]c21
InChIInChI=1S/C12H9ClN4OS.ClH/c1-17-9(6-2-4-7(13)5-3-6)14-8-10(17)15-12(19)16-11(8)18;/h2-5H,1H3,(H2,15,16,18,19);1H
InChIKeyZCSNQPMIMKSUJR-UHFFFAOYSA-N
MW329.21 g/mol
LogP3.06
Rot. Bonds1

About 8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride

8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride (PubChem CID 87735546) has the molecular formula C12H10Cl2N4OS and a molecular weight of 329.21 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride.

Molecular Properties

Compound Name8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
PubChem CID87735546
Molecular FormulaC12H10Cl2N4OS
Molecular Weight329.21 g/mol
Exact Mass328.00
IUPAC Name8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
SMILESCl.Cn1c(-c2ccc(Cl)cc2)nc2c(=O)[nH]c(=S)[nH]c21
InChIInChI=1S/C12H9ClN4OS.ClH/c1-17-9(6-2-4-7(13)5-3-6)14-8-10(17)15-12(19)16-11(8)18;/h2-5H,1H3,(H2,15,16,18,19);1H
InChIKeyZCSNQPMIMKSUJR-UHFFFAOYSA-N
XLogP3.06
TPSA66.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(3-Chlorostyryl)caffeine
CID 5353365
8-(4-Chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 323305
7-(4-CL-Benzyl)-8-((2-HO-ET)amino)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3139403
7-(2-Chlorobenzyl)-1,3-Dimethyl-8-Piperazin-1-Yl-3,7-Dihydro-1h-Purine-2,6-Dione
CID 979136
8-(2-Amino-4-chloro-phenyl)-1,3-diethyl-3,7-dihydro-purine-2,6-dione
CID 13525067
8-(2-Amino-4-chloro-phenyl)-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
CID 13525068
8-Amino-7-benzyl-3-methyl-3,7-dihydro-purine-2,6-dione
CID 677345
7-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 986261
8-bromo-7-(4-chlorobenzyl)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 1108925
7-(2-chlorobenzyl)-3-methyl-8-(3-methylpiperidin-1-yl)-1H-purine-2,6(3H,7H)-dione
CID 3156041
Fenprinast
CID 53669
8-[(E)-2-(3-chlorophenyl)ethenyl]-1,3-dimethyl-7-(111C)methylpurine-2,6-dione
CID 5462118

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride?
The IUPAC name of 8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride (CID 87735546) is 8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride.
What is the SMILES notation for 8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride?
The canonical SMILES for 8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride is Cl.Cn1c(-c2ccc(Cl)cc2)nc2c(=O)[nH]c(=S)[nH]c21.
What is the InChIKey of 8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride?
The InChIKey is ZCSNQPMIMKSUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS.ClH/c1-17-9(6-2-4-7(13)5-3-6)14-8-10(17)15-12(19)16-11(8)18;/h2-5H,1H3,(H2,15,16,18,19);1H.
What are the key properties of 8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride?
8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride has a molecular weight of 329.21 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride is sourced from PubChem (CID 87735546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).