5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

C9H9F2N3S — CID 122543792

IUPAC5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC(C)n1cc2c(F)c(F)[nH]c2nc1=S
InChIInChI=1S/C9H9F2N3S/c1-4(2)14-3-5-6(10)7(11)12-8(5)13-9(14)15/h3-4H,1-2H3,(H,12,13,15)
InChIKeyLIWWIIGMVBMPKI-UHFFFAOYSA-N
MW229.25 g/mol
LogP2.95
Rot. Bonds1

About 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 122543792) has the molecular formula C9H9F2N3S and a molecular weight of 229.25 g/mol. Its IUPAC name is 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID122543792
Molecular FormulaC9H9F2N3S
Molecular Weight229.25 g/mol
Exact Mass229.05
IUPAC Name5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC(C)n1cc2c(F)c(F)[nH]c2nc1=S
InChIInChI=1S/C9H9F2N3S/c1-4(2)14-3-5-6(10)7(11)12-8(5)13-9(14)15/h3-4H,1-2H3,(H,12,13,15)
InChIKeyLIWWIIGMVBMPKI-UHFFFAOYSA-N
XLogP2.95
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 122543792) is 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is CC(C)n1cc2c(F)c(F)[nH]c2nc1=S.
What is the InChIKey of 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is LIWWIIGMVBMPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3S/c1-4(2)14-3-5-6(10)7(11)12-8(5)13-9(14)15/h3-4H,1-2H3,(H,12,13,15).
What are the key properties of 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 229.25 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 122543792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).