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

C12H10N4OS — CID 155704867

IUPAC8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one
SMILESCc1cccc(-c2nc3[nH]c(=S)[nH]c(=O)c3[nH]2)c1
InChIInChI=1S/C12H10N4OS/c1-6-3-2-4-7(5-6)9-13-8-10(14-9)15-12(18)16-11(8)17/h2-5H,1H3,(H3,13,14,15,16,17,18)
InChIKeyKFIXNVBXRUVYIT-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.28
Rot. Bonds1

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

8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one (PubChem CID 155704867) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one.

Molecular Properties

Compound Name8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one
PubChem CID155704867
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one
SMILESCc1cccc(-c2nc3[nH]c(=S)[nH]c(=O)c3[nH]2)c1
InChIInChI=1S/C12H10N4OS/c1-6-3-2-4-7(5-6)9-13-8-10(14-9)15-12(18)16-11(8)17/h2-5H,1H3,(H3,13,14,15,16,17,18)
InChIKeyKFIXNVBXRUVYIT-UHFFFAOYSA-N
XLogP2.28
TPSA77.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.28
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-(4-chlorophenyl)-2-sulfanylidene-3,7-dihydropurin-6-one
CID 21237220
8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 113229238
8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402436
4-methoxy-6-(3-methylphenyl)-1H-1,3,5-triazin-2-one
CID 106515333
8-amino-2-(3-methylphenyl)-3H-pyrido[3,4-d]pyrimidin-4-one
CID 155363926
4-(methylaminomethyl)-2-(3-methylphenyl)-1H-pyrimidin-6-one
CID 135978433
4-methyl-2-(3-methylphenyl)-5-propyl-1H-pyrimidin-6-one
CID 135418931
4-hydroxy-2-(3-methylphenyl)-5-propan-2-yl-1H-pyrimidin-6-one
CID 55217017
7-methyl-2-phenyl-1,4-dihydroimidazo[4,5-b]pyridin-5-one
CID 614384
2-(3-methylphenyl)-1H-benzo[f]benzimidazole-4,9-dione
CID 122368189
actinium;6-hydroxy-2-(3-methylphenyl)-3H-quinazolin-4-one
CID 135999600
2-(3-methylphenyl)-1H-pyrimidine-6-thione
CID 106476500

Frequently Asked Questions

What is the IUPAC name of 8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
The IUPAC name of 8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one (CID 155704867) is 8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one.
What is the SMILES notation for 8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
The canonical SMILES for 8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one is Cc1cccc(-c2nc3[nH]c(=S)[nH]c(=O)c3[nH]2)c1.
What is the InChIKey of 8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
The InChIKey is KFIXNVBXRUVYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-6-3-2-4-7(5-6)9-13-8-10(14-9)15-12(18)16-11(8)17/h2-5H,1H3,(H3,13,14,15,16,17,18).
What are the key properties of 8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one?
8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one has a molecular weight of 258.31 g/mol, XLogP of 2.28, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylphenyl)-2-sulfanylidene-3,7-dihydropurin-6-one is sourced from PubChem (CID 155704867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).