9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol

C11H18N4S3 — CID 135397807

IUPAC9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol
SMILESCCSc1nc(SCC)c2c(n1)N(CC)C(S)N2
InChIInChI=1S/C11H18N4S3/c1-4-15-8-7(12-11(15)16)9(17-5-2)14-10(13-8)18-6-3/h11-12,16H,4-6H2,1-3H3
InChIKeyDSKWTUPZWIIFRI-UHFFFAOYSA-N
MW302.49 g/mol
LogP3.17
Rot. Bonds5

About 9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol

9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol (PubChem CID 135397807) has the molecular formula C11H18N4S3 and a molecular weight of 302.49 g/mol. Its IUPAC name is 9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol.

Molecular Properties

Compound Name9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol
PubChem CID135397807
Molecular FormulaC11H18N4S3
Molecular Weight302.49 g/mol
Exact Mass302.07
IUPAC Name9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol
SMILESCCSc1nc(SCC)c2c(n1)N(CC)C(S)N2
InChIInChI=1S/C11H18N4S3/c1-4-15-8-7(12-11(15)16)9(17-5-2)14-10(13-8)18-6-3/h11-12,16H,4-6H2,1-3H3
InChIKeyDSKWTUPZWIIFRI-UHFFFAOYSA-N
XLogP3.17
TPSA41.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.49
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Pyrimidine, 5-amino-2-methyl-4-methylamino-6-methylthio-
CID 86178802
2,6-Bis(propylthio)pyrimidine-4,5-diamine
CID 18924917
5-Ethyl-7-piperazin-1-yl-[1,3]dithiolo[4,5-d]pyrimidine
CID 44209100
2-Amino-6-methylsulfanyl-7,9-dihydropurine-8-thione
CID 5355427
6-Methylthio-7,9-dimethylpurinium iodide
CID 129782072
2,6-Bis(ethylthio)pyrimidine-4,5-diamine
CID 135397792
9-Methyl-2,6-bis(methylthio)-7,9-dihydro-8h-purine-8-thione
CID 135397795
2,6-Bis(ethylthio)-7h-purin-8(9h)-one
CID 135397802
2,6-Bis(isobutylthio)pyrimidine-4,5-diamine
CID 135397808
2,6-Bis(propylthio)-7h-purin-8(9h)-one
CID 135397809
2,6-Bis(isobutylthio)-7h-purin-8(9h)-one
CID 135397816
9-Propyl-2,6-bis(propylthio)-8,9-dihydro-7h-purine-8-thiol
CID 135397821

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol?
The IUPAC name of 9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol (CID 135397807) is 9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol.
What is the SMILES notation for 9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol?
The canonical SMILES for 9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol is CCSc1nc(SCC)c2c(n1)N(CC)C(S)N2.
What is the InChIKey of 9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol?
The InChIKey is DSKWTUPZWIIFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4S3/c1-4-15-8-7(12-11(15)16)9(17-5-2)14-10(13-8)18-6-3/h11-12,16H,4-6H2,1-3H3.
What are the key properties of 9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol?
9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol has a molecular weight of 302.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2,6-bis(ethylsulfanyl)-7,8-dihydropurine-8-thiol is sourced from PubChem (CID 135397807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).