1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one

C16H18N4OS2 — CID 3246363

IUPAC1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCCCc3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C16H18N4OS2/c1-19-13-12(14(22)20(2)16(19)21)17-15(18-13)23-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,18)
InChIKeyKGKBAVZYEBZEGC-UHFFFAOYSA-N
MW346.48 g/mol
LogP3.05
Rot. Bonds5

About 1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one

1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one (PubChem CID 3246363) has the molecular formula C16H18N4OS2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one
PubChem CID3246363
Molecular FormulaC16H18N4OS2
Molecular Weight346.48 g/mol
Exact Mass346.09
IUPAC Name1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one
SMILESCn1c(=S)c2[nH]c(SCCCc3ccccc3)nc2n(C)c1=O
InChIInChI=1S/C16H18N4OS2/c1-19-13-12(14(22)20(2)16(19)21)17-15(18-13)23-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,18)
InChIKeyKGKBAVZYEBZEGC-UHFFFAOYSA-N
XLogP3.05
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(3,3-dimethylbutylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 4596120
8-(2-ethylhexylsulfanyl)-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 4261790
8-(4,4-dihydroxybutylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 155185564
1,3-dimethyl-8-[[(2S)-oxolan-2-yl]methylsulfanyl]-6-sulfanylidene-7H-purin-2-one
CID 98170604
4-(methoxymethyl)-2-(3-phenylpropylsulfanyl)-1H-pyrimidin-6-one
CID 136684378
3-(2-methoxyethyl)-1-methyl-8-propylsulfanyl-6-sulfanylidene-7H-purin-2-one
CID 155704930
8-(2,2-dimethylpropylsulfanyl)-1,3-dimethyl-7H-purine-2,6-dione
CID 44722449
2-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 2360952
8-[(1S,2S)-2-hydroxy-1,2-diphenylethyl]sulfanyl-1,3-dimethyl-7H-purine-2,6-dione
CID 985833
3-methyl-8-(2-phenylethyl)-7H-purine-2,6-dione
CID 115925676
1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 1081550
2-(2-phenylethylsulfanyl)-4-(propan-2-yloxymethyl)-1H-pyrimidin-6-one
CID 136687174

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one (CID 3246363) is 1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one is Cn1c(=S)c2[nH]c(SCCCc3ccccc3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
The InChIKey is KGKBAVZYEBZEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS2/c1-19-13-12(14(22)20(2)16(19)21)17-15(18-13)23-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,17,18).
What are the key properties of 1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one?
1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one has a molecular weight of 346.48 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(3-phenylpropylsulfanyl)-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3246363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).