8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one

C11H7ClN4OS — CID 21237220

IUPAC8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3ccc(Cl)cc3)[nH]c12
InChIInChI=1S/C11H7ClN4OS/c12-6-3-1-5(2-4-6)8-13-7-9(14-8)15-11(18)16-10(7)17/h1-4H,(H3,13,14,15,16,17,18)
InChIKeyUIXRGSSZUASFHS-UHFFFAOYSA-N
MW278.72 g/mol
LogP2.63
Rot. Bonds1

About 8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one

8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one (PubChem CID 21237220) has the molecular formula C11H7ClN4OS and a molecular weight of 278.72 g/mol. Its IUPAC name is 8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one
PubChem CID21237220
Molecular FormulaC11H7ClN4OS
Molecular Weight278.72 g/mol
Exact Mass278.00
IUPAC Name8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one
SMILESO=c1[nH]c(=S)[nH]c2nc(-c3ccc(Cl)cc3)[nH]c12
InChIInChI=1S/C11H7ClN4OS/c12-6-3-1-5(2-4-6)8-13-7-9(14-8)15-11(18)16-10(7)17/h1-4H,(H3,13,14,15,16,17,18)
InChIKeyUIXRGSSZUASFHS-UHFFFAOYSA-N
XLogP2.63
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.72
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one
CID 155704867
8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 113229238
8-(3,5-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 115600453
5,7-bis(4-chlorophenyl)-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
CID 6199734
8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
8-(4-chlorophenyl)-6-hydrazinyl-1,7-dihydropurin-2-one
CID 156562875
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
8-(4-chlorophenyl)-9-methyl-2-sulfanylidene-3H-purin-6-one;hydrochloride
CID 87735546
8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione
CID 115701685
8-phenyl-6-sulfanylidene-3,7-dihydropurin-2-one
CID 154295672
4,5-bis(4-chlorophenyl)-1,3-dihydroimidazole-2-thione
CID 4004523
8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402276

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
The IUPAC name of 8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one (CID 21237220) is 8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one.
What is the SMILES notation for 8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
The canonical SMILES for 8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one is O=c1[nH]c(=S)[nH]c2nc(-c3ccc(Cl)cc3)[nH]c12.
What is the InChIKey of 8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
The InChIKey is UIXRGSSZUASFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4OS/c12-6-3-1-5(2-4-6)8-13-7-9(14-8)15-11(18)16-10(7)17/h1-4H,(H3,13,14,15,16,17,18).
What are the key properties of 8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one has a molecular weight of 278.72 g/mol, XLogP of 2.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one is sourced from PubChem (CID 21237220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).