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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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).