1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride

C12H9ClF2N4OS — CID 87320853

IUPAC1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
SMILESCl.Cn1cnc2c(=O)n(-c3ccc(F)c(F)c3)c(=S)[nH]c21
InChIInChI=1S/C12H8F2N4OS.ClH/c1-17-5-15-9-10(17)16-12(20)18(11(9)19)6-2-3-7(13)8(14)4-6;/h2-5H,1H3,(H,16,20);1H
InChIKeyLBTDNJWNAWLYBR-UHFFFAOYSA-N
MW330.75 g/mol
LogP2.48
Rot. Bonds1

About 1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride

1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride (PubChem CID 87320853) has the molecular formula C12H9ClF2N4OS and a molecular weight of 330.75 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
PubChem CID87320853
Molecular FormulaC12H9ClF2N4OS
Molecular Weight330.75 g/mol
Exact Mass330.02
IUPAC Name1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
SMILESCl.Cn1cnc2c(=O)n(-c3ccc(F)c(F)c3)c(=S)[nH]c21
InChIInChI=1S/C12H8F2N4OS.ClH/c1-17-5-15-9-10(17)16-12(20)18(11(9)19)6-2-3-7(13)8(14)4-6;/h2-5H,1H3,(H,16,20);1H
InChIKeyLBTDNJWNAWLYBR-UHFFFAOYSA-N
XLogP2.48
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(9-methyl-6-oxo-2-sulfanylidene-3H-purin-1-yl)benzonitrile
CID 87321096
3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43525708
3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525707
1-(3,4-difluorophenyl)-9-methyl-2-(4,4,4-trifluorobutylsulfanyl)purin-6-one
CID 69438844
6-(3,4-difluorophenyl)-1-ethyl-3-methyl-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79304909
3-(3,4-difluorophenyl)-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592052
1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one
CID 24957893
3-(2-fluoro-5-methylphenyl)-6-(4-methylphenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4525237
1-(3,4-difluorophenyl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112598353
3-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-2,5-bis(sulfanylidene)-4H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 4067371
6-(5-fluoro-6-methoxy-3-pyridinyl)-5-sulfanylidene-4H-thiadiazolo[4,5-d]pyrimidin-7-one
CID 178171333
3-(3-bromo-4-fluorophenyl)-5-fluoro-2-sulfanylidene-1H-quinazolin-4-one
CID 90397242

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride?
The IUPAC name of 1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride (CID 87320853) is 1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride.
What is the SMILES notation for 1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride?
The canonical SMILES for 1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride is Cl.Cn1cnc2c(=O)n(-c3ccc(F)c(F)c3)c(=S)[nH]c21.
What is the InChIKey of 1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride?
The InChIKey is LBTDNJWNAWLYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N4OS.ClH/c1-17-5-15-9-10(17)16-12(20)18(11(9)19)6-2-3-7(13)8(14)4-6;/h2-5H,1H3,(H,16,20);1H.
What are the key properties of 1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride?
1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride has a molecular weight of 330.75 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride is sourced from PubChem (CID 87320853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).