8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

C9H12N4OS2 — CID 3034527

IUPAC8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C9H12N4OS2/c1-4-16-8-10-5-6(11-8)12(2)9(14)13(3)7(5)15/h4H2,1-3H3,(H,10,11)
InChIKeyNNACXOPYOMXSRW-UHFFFAOYSA-N
MW256.36 g/mol
LogP1.44
Rot. Bonds2

About 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one

8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (PubChem CID 3034527) has the molecular formula C9H12N4OS2 and a molecular weight of 256.36 g/mol. Its IUPAC name is 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

Compound Name8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
PubChem CID3034527
Molecular FormulaC9H12N4OS2
Molecular Weight256.36 g/mol
Exact Mass256.05
IUPAC Name8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
SMILESCCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C
InChIInChI=1S/C9H12N4OS2/c1-4-16-8-10-5-6(11-8)12(2)9(14)13(3)7(5)15/h4H2,1-3H3,(H,10,11)
InChIKeyNNACXOPYOMXSRW-UHFFFAOYSA-N
XLogP1.44
TPSA55.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.36
LogP ≤ 51.44
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

1,3,6,9-Tetrahydro-1,3-dimethyl-8-((2-(1-pyrrolidinyl)ethyl)thio)-6-thioxo-2H-purin-2-one
CID 3034554
1,3,6,9-Tetrahydro-1,3-dimethyl-8-(methylthio)-6-thioxo-2H-purin-2-one
CID 3034525
8-Butylthio-6-thiotheophylline
CID 3034531
1,2,3,9-Tetrahydro-1,3-dimethyl-8-(propylthio)-2-thioxo-6H-purin-6-one
CID 96970
8-(Ethylthio)-2-thiotheophylline
CID 96967
Theophylline, 8-(sec-butylthio)-6-thio-
CID 3034533
8-(Cyclohexylthio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one
CID 3034535
1,3,6,9-Tetrahydro-1,3-dimethyl-8-((2-(1-piperidinyl)ethyl)thio)-6-thioxo-2H-purin-2-one
CID 3034549
Theophylline, 8-(tetrahydrofurfuryl)thio-6-thio-
CID 3034550
8-((2-Aminoethyl)thio)-1,3,6,9-tetrahydro-1,3-dimethyl-6-thioxo-2H-purin-2-one
CID 3034555
8-(Cyclohexylthio)-1,2,3,9-tetrahydro-1,3-dimethyl-2-thioxo-6H-purin-6-one
CID 96980
8-[(1-ethyl-3-piperidinyl)thio]-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one
CID 3289174

Frequently Asked Questions

What is the IUPAC name of 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The IUPAC name of 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one (CID 3034527) is 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one.
What is the SMILES notation for 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The canonical SMILES for 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is CCSc1nc2c([nH]1)c(=S)n(C)c(=O)n2C.
What is the InChIKey of 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
The InChIKey is NNACXOPYOMXSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS2/c1-4-16-8-10-5-6(11-8)12(2)9(14)13(3)7(5)15/h4H2,1-3H3,(H,10,11).
What are the key properties of 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one?
8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one has a molecular weight of 256.36 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethylsulfanyl-1,3-dimethyl-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 3034527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).