9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione

C14H14N4O2S — CID 3742723

IUPAC9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(=S)n(Cc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C14H14N4O2S/c1-16-11-10(12(19)17(2)14(16)20)15-13(21)18(11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
InChIKeyJTXXGQPZZGMSMQ-UHFFFAOYSA-N
MW302.36 g/mol
LogP1.14
Rot. Bonds2

About 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione

9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione (PubChem CID 3742723) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione.

Molecular Properties

Compound Name9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
PubChem CID3742723
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(=S)n(Cc3ccccc3)c2n(C)c1=O
InChIInChI=1S/C14H14N4O2S/c1-16-11-10(12(19)17(2)14(16)20)15-13(21)18(11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21)
InChIKeyJTXXGQPZZGMSMQ-UHFFFAOYSA-N
XLogP1.14
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 2392273
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CID 741849
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CID 2341173
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CID 273579
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CID 726225
CID 726225
CID 2096792
CID 2096792
CID 743083
CID 743083
CID 2344558
CID 2344558
CID 2363702
CID 2363702
CID 264818
CID 264818
CID 3708081
CID 3708081
CID 11741734
CID 11741734

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
The IUPAC name of 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione (CID 3742723) is 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione.
What is the SMILES notation for 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
The canonical SMILES for 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(=S)n(Cc3ccccc3)c2n(C)c1=O.
What is the InChIKey of 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
The InChIKey is JTXXGQPZZGMSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-16-11-10(12(19)17(2)14(16)20)15-13(21)18(11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,21).
What are the key properties of 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione?
9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione has a molecular weight of 302.36 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-1,3-dimethyl-8-sulfanylidene-7H-purine-2,6-dione is sourced from PubChem (CID 3742723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).