7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one

C12H14N4O2S — CID 155185551

IUPAC7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESCn1c(=S)c2c(ncn2CC(=O)C2CC2)n(C)c1=O
InChIInChI=1S/C12H14N4O2S/c1-14-10-9(11(19)15(2)12(14)18)16(6-13-10)5-8(17)7-3-4-7/h6-7H,3-5H2,1-2H3
InChIKeyHVYFLBDWSCXCJE-UHFFFAOYSA-N
MW278.34 g/mol
LogP0.78
Rot. Bonds3

About 7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one

7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one (PubChem CID 155185551) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
PubChem CID155185551
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESCn1c(=S)c2c(ncn2CC(=O)C2CC2)n(C)c1=O
InChIInChI=1S/C12H14N4O2S/c1-14-10-9(11(19)15(2)12(14)18)16(6-13-10)5-8(17)7-3-4-7/h6-7H,3-5H2,1-2H3
InChIKeyHVYFLBDWSCXCJE-UHFFFAOYSA-N
XLogP0.78
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 165086575
1,3-dimethyl-7-prop-2-ynyl-6-sulfanylidenepurin-2-one
CID 10353992
1,3-dimethyl-7-(4-oxopentyl)-6-sulfanylidenepurin-2-one
CID 164804702
ethyl 5-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)pentanoate
CID 155185476
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-6-sulfanylidenepurin-2-one
CID 155704861
1-cyclopropyl-2-(4,5-diiodoimidazol-1-yl)ethanone
CID 130508546
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
1-cyclobutyl-2-(4,5-dimethylimidazol-1-yl)ethanone
CID 131025389
2-[3-(1,3-dimethyl-2-oxo-6-sulfanylidenepurin-7-yl)propyl]isoindole-1,3-dione
CID 164804714
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 40656576
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylcyclohexyl)acetamide
CID 4875317
acetic acid;7-(1,3-dioxolan-2-ylmethyl)-1,3-dimethylpurine-2,6-dione
CID 139072099

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The IUPAC name of 7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one (CID 155185551) is 7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The canonical SMILES for 7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one is Cn1c(=S)c2c(ncn2CC(=O)C2CC2)n(C)c1=O.
What is the InChIKey of 7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The InChIKey is HVYFLBDWSCXCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-14-10-9(11(19)15(2)12(14)18)16(6-13-10)5-8(17)7-3-4-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one?
7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one has a molecular weight of 278.34 g/mol, XLogP of 0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 155185551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).