6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one

C9H10N4OS — CID 67171470

IUPAC6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1[nH]c2nc(SC)ncc2c1=O
InChIInChI=1S/C9H10N4OS/c1-3-4-13-8(14)6-5-10-9(15-2)11-7(6)12-13/h3,5H,1,4H2,2H3,(H,10,11,12)
InChIKeyJKBQCALHIQOSTC-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.03
Rot. Bonds3

About 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one

6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 67171470) has the molecular formula C9H10N4OS and a molecular weight of 222.27 g/mol. Its IUPAC name is 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID67171470
Molecular FormulaC9H10N4OS
Molecular Weight222.27 g/mol
Exact Mass222.06
IUPAC Name6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one
SMILESC=CCn1[nH]c2nc(SC)ncc2c1=O
InChIInChI=1S/C9H10N4OS/c1-3-4-13-8(14)6-5-10-9(15-2)11-7(6)12-13/h3,5H,1,4H2,2H3,(H,10,11,12)
InChIKeyJKBQCALHIQOSTC-UHFFFAOYSA-N
XLogP1.03
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one (CID 67171470) is 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one is C=CCn1[nH]c2nc(SC)ncc2c1=O.
What is the InChIKey of 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is JKBQCALHIQOSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4OS/c1-3-4-13-8(14)6-5-10-9(15-2)11-7(6)12-13/h3,5H,1,4H2,2H3,(H,10,11,12).
What are the key properties of 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one?
6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 222.27 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-2-prop-2-enyl-1H-pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 67171470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).