6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

C8H8FN3S — CID 122544889

IUPAC6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCc1c(F)[nH]c2nc(=S)n(C)cc12
InChIInChI=1S/C8H8FN3S/c1-4-5-3-12(2)8(13)11-7(5)10-6(4)9/h3H,1-2H3,(H,10,11,13)
InChIKeyVEXILHGSQUHWLF-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.08
Rot. Bonds

About 6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione

6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 122544889) has the molecular formula C8H8FN3S and a molecular weight of 197.24 g/mol. Its IUPAC name is 6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID122544889
Molecular FormulaC8H8FN3S
Molecular Weight197.24 g/mol
Exact Mass197.04
IUPAC Name6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCc1c(F)[nH]c2nc(=S)n(C)cc12
InChIInChI=1S/C8H8FN3S/c1-4-5-3-12(2)8(13)11-7(5)10-6(4)9/h3H,1-2H3,(H,10,11,13)
InChIKeyVEXILHGSQUHWLF-UHFFFAOYSA-N
XLogP2.08
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.08
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 6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 122544889) is 6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is Cc1c(F)[nH]c2nc(=S)n(C)cc12.
What is the InChIKey of 6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is VEXILHGSQUHWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3S/c1-4-5-3-12(2)8(13)11-7(5)10-6(4)9/h3H,1-2H3,(H,10,11,13).
What are the key properties of 6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 197.24 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 122544889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).