1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione

C13H10Cl2N4O2S — CID 134118420

IUPAC1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione
SMILESCSc1nc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2n1C
InChIInChI=1S/C13H10Cl2N4O2S/c1-18-9-10(17-13(18)22-2)16-12(21)19(11(9)20)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3,(H,16,21)
InChIKeyAFOZNSYOTIHZNV-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.44
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione

1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione (PubChem CID 134118420) has the molecular formula C13H10Cl2N4O2S and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione
PubChem CID134118420
Molecular FormulaC13H10Cl2N4O2S
Molecular Weight357.22 g/mol
Exact Mass355.99
IUPAC Name1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione
SMILESCSc1nc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2n1C
InChIInChI=1S/C13H10Cl2N4O2S/c1-18-9-10(17-13(18)22-2)16-12(21)19(11(9)20)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3,(H,16,21)
InChIKeyAFOZNSYOTIHZNV-UHFFFAOYSA-N
XLogP2.44
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3-chlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione
CID 134118421
3-(3,4-dichlorophenyl)-5,6-dimethyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 767520
1-(3,4-dichlorophenyl)-N,3,4,5-tetramethylimidazol-2-imine;hydrochloride
CID 159721712
1,6-dimethyl-2-methylsulfanyl-4H-imidazo[4,5-b]pyridin-5-one
CID 10036000
1,7-dimethyl-8-methylsulfanyl-3-phenylpurine-2,6-dione
CID 12946546
6-(3-fluorophenyl)-2-methylsulfanyl-8H-pyrimido[4,5-d]pyrimidine-5,7-dione
CID 164935798
3-(3,4-dichlorophenyl)-5-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 3559126
methyl 2-chloro-5-(1-methyl-4,6-dioxo-7H-pyrazolo[5,4-d]pyrimidin-5-yl)benzoate
CID 139225097
6-chloro-3-(3,5-dichloro-4-fluorophenyl)-5-propyl-1H-pyrimidine-2,4-dione
CID 107581193
sodium;3-(4-chlorophenyl)-6-methylsulfanyl-1H-1,3,5-triazine-2,4-dione;hydride
CID 173460928
3-(2-aminopropan-2-yl)-4-(3,4-dichlorophenyl)-1H-1,2,4-triazol-5-one
CID 81479900
7-amino-6-(3,4-dichlorophenyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-5-one
CID 134094820

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione?
The IUPAC name of 1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione (CID 134118420) is 1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione?
The canonical SMILES for 1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione is CSc1nc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2n1C.
What is the InChIKey of 1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione?
The InChIKey is AFOZNSYOTIHZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2N4O2S/c1-18-9-10(17-13(18)22-2)16-12(21)19(11(9)20)6-3-4-7(14)8(15)5-6/h3-5H,1-2H3,(H,16,21).
What are the key properties of 1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione?
1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione has a molecular weight of 357.22 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-7-methyl-8-methylsulfanyl-3H-purine-2,6-dione is sourced from PubChem (CID 134118420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).