7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one

C9H12N4OS — CID 24846500

IUPAC7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESCCn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C9H12N4OS/c1-4-13-5-10-7-6(13)8(15)12(3)9(14)11(7)2/h5H,4H2,1-3H3
InChIKeyXOEZCGWUTRAKSF-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.82
Rot. Bonds1

About 7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one

7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one (PubChem CID 24846500) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one.

Molecular Properties

Compound Name7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one
PubChem CID24846500
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one
SMILESCCn1cnc2c1c(=S)n(C)c(=O)n2C
InChIInChI=1S/C9H12N4OS/c1-4-13-5-10-7-6(13)8(15)12(3)9(14)11(7)2/h5H,4H2,1-3H3
InChIKeyXOEZCGWUTRAKSF-UHFFFAOYSA-N
XLogP0.82
TPSA44.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,6,7-Tetrahydro-1,3,7-trimethyl-6-thioxo-2H-purin-2-one
CID 25768
3,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 9881656
1H-Purine-2,6-dithione, 3,7-dihydro-1,3,7-trimethyl-
CID 614598
1-methyl-3-(2-methylpropyl)-6-sulfanylidene-7H-purin-2-one
CID 21715755
6-Thiotheophylline
CID 3036595
5H-1,2,4-Triazolo(3,4-i)purin-5-one, 2,3,6,9-tetrahydro-9-methyl-6-propyl-3-thioxo-
CID 3077761
Sodium 8-(ethylsulfanyl)-1,3-dimethyl-2-oxo-6-sulfanylidene-1,2,3,6-tetrahydropurin-9-ide
CID 23715658
1,4-dipropyl-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10492653
3,4-dipropyl-8,9-dihydro-7H-pyrimido[2,1-f]purin-5-one
CID 10492654
1,4-Dipropyl-7,8-dihydroimidazo[2,1-f]purin-5-one
CID 10515565
3,4-Dipropyl-7,8,9,10-tetrahydro-[1,3]diazepino[2,1-f]purin-5-one
CID 10613420
7-Methyl-2-oxy-6-thiopurin
CID 3667907

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The IUPAC name of 7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one (CID 24846500) is 7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one.
What is the SMILES notation for 7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The canonical SMILES for 7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one is CCn1cnc2c1c(=S)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one?
The InChIKey is XOEZCGWUTRAKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-4-13-5-10-7-6(13)8(15)12(3)9(14)11(7)2/h5H,4H2,1-3H3.
What are the key properties of 7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one?
7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one has a molecular weight of 224.29 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1,3-dimethyl-6-sulfanylidenepurin-2-one is sourced from PubChem (CID 24846500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).