1-ethyl-3-sulfanyl-2H-purine

C7H10N4S — CID 150352147

IUPAC1-ethyl-3-sulfanyl-2H-purine
SMILESCCN1C=C2N=CN=C2N(S)C1
InChIInChI=1S/C7H10N4S/c1-2-10-3-6-7(9-4-8-6)11(12)5-10/h3-4,12H,2,5H2,1H3
InChIKeyGTYOIZMHGGIRGH-UHFFFAOYSA-N
MW182.25 g/mol
LogP0.71
Rot. Bonds1

About 1-ethyl-3-sulfanyl-2H-purine

1-ethyl-3-sulfanyl-2H-purine (PubChem CID 150352147) has the molecular formula C7H10N4S and a molecular weight of 182.25 g/mol. Its IUPAC name is 1-ethyl-3-sulfanyl-2H-purine.

Molecular Properties

Compound Name1-ethyl-3-sulfanyl-2H-purine
PubChem CID150352147
Molecular FormulaC7H10N4S
Molecular Weight182.25 g/mol
Exact Mass182.06
IUPAC Name1-ethyl-3-sulfanyl-2H-purine
SMILESCCN1C=C2N=CN=C2N(S)C1
InChIInChI=1S/C7H10N4S/c1-2-10-3-6-7(9-4-8-6)11(12)5-10/h3-4,12H,2,5H2,1H3
InChIKeyGTYOIZMHGGIRGH-UHFFFAOYSA-N
XLogP0.71
TPSA31.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3,7-Trimethylpurin
CID 129636991
1,3-Dipropyl-purine
CID 129847390
1,7-Dimethylpurin
CID 129888698
1,3-Dimethylpurin-2-one
CID 20781927
S-[(2-amino-3-methyl-2H-purin-1-yl)] carbamothioate
CID 57290949
1,3-dimethyl-7,8-dihydro-2H-purine
CID 70484384
1,3-dimethyl-2H-purine
CID 71327610
1,1-Dimethylpurin-1-ium chloride
CID 140253365
1,1-Dimethylpurin-1-ium bromide
CID 140253458
1,3,8-trimethyl-2H-purine
CID 141431036
1,3-Dichloro-7-methyl-2,8-dihydropurine
CID 141746901
1-butyl-3-sulfanyl-2H-purine
CID 149809702

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-sulfanyl-2H-purine?
The IUPAC name of 1-ethyl-3-sulfanyl-2H-purine (CID 150352147) is 1-ethyl-3-sulfanyl-2H-purine.
What is the SMILES notation for 1-ethyl-3-sulfanyl-2H-purine?
The canonical SMILES for 1-ethyl-3-sulfanyl-2H-purine is CCN1C=C2N=CN=C2N(S)C1.
What is the InChIKey of 1-ethyl-3-sulfanyl-2H-purine?
The InChIKey is GTYOIZMHGGIRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4S/c1-2-10-3-6-7(9-4-8-6)11(12)5-10/h3-4,12H,2,5H2,1H3.
What are the key properties of 1-ethyl-3-sulfanyl-2H-purine?
1-ethyl-3-sulfanyl-2H-purine has a molecular weight of 182.25 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-sulfanyl-2H-purine is sourced from PubChem (CID 150352147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).