O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate

C13H14F2N4O3S — CID 164960924

IUPACO-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate
SMILESCC(COC(=S)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C(F)F
InChIInChI=1S/C13H14F2N4O3S/c1-7(10(14)15)5-22-8(23)4-19-6-16-11-9(19)12(20)18(3)13(21)17(11)2/h6H,4-5H2,1-3H3
InChIKeyCXRFEHWYKNVRLW-UHFFFAOYSA-N
MW344.34 g/mol
LogP0.95
Rot. Bonds4

About O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate

O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate (PubChem CID 164960924) has the molecular formula C13H14F2N4O3S and a molecular weight of 344.34 g/mol. Its IUPAC name is O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate.

Molecular Properties

Compound NameO-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate
PubChem CID164960924
Molecular FormulaC13H14F2N4O3S
Molecular Weight344.34 g/mol
Exact Mass344.08
IUPAC NameO-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate
SMILESCC(COC(=S)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C(F)F
InChIInChI=1S/C13H14F2N4O3S/c1-7(10(14)15)5-22-8(23)4-19-6-16-11-9(19)12(20)18(3)13(21)17(11)2/h6H,4-5H2,1-3H3
InChIKeyCXRFEHWYKNVRLW-UHFFFAOYSA-N
XLogP0.95
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-oxopropyl 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4692441
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N'-hydroxyethanimidamide
CID 3057490
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 25390660
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 4544769
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
7-[2-(4-hydroxyphenyl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 17410865
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18775835

Frequently Asked Questions

What is the IUPAC name of O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate?
The IUPAC name of O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate (CID 164960924) is O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate.
What is the SMILES notation for O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate?
The canonical SMILES for O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate is CC(COC(=S)Cn1cnc2c1c(=O)n(C)c(=O)n2C)=C(F)F.
What is the InChIKey of O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate?
The InChIKey is CXRFEHWYKNVRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O3S/c1-7(10(14)15)5-22-8(23)4-19-6-16-11-9(19)12(20)18(3)13(21)17(11)2/h6H,4-5H2,1-3H3.
What are the key properties of O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate?
O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate has a molecular weight of 344.34 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3,3-difluoro-2-methylprop-2-enyl) 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethanethioate is sourced from PubChem (CID 164960924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).