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

C7H6FN3S — CID 136952484

IUPAC5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCn1cc2c(F)c[nH]c2nc1=S
InChIInChI=1S/C7H6FN3S/c1-11-3-4-5(8)2-9-6(4)10-7(11)12/h2-3H,1H3,(H,9,10,12)
InChIKeyJGUWJHNCDCMKJI-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.77
Rot. Bonds

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

5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 136952484) has the molecular formula C7H6FN3S and a molecular weight of 183.21 g/mol. Its IUPAC name is 5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID136952484
Molecular FormulaC7H6FN3S
Molecular Weight183.21 g/mol
Exact Mass183.03
IUPAC Name5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCn1cc2c(F)c[nH]c2nc1=S
InChIInChI=1S/C7H6FN3S/c1-11-3-4-5(8)2-9-6(4)10-7(11)12/h2-3H,1H3,(H,9,10,12)
InChIKeyJGUWJHNCDCMKJI-UHFFFAOYSA-N
XLogP1.77
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.77
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-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 136952484) is 5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is Cn1cc2c(F)c[nH]c2nc1=S.
What is the InChIKey of 5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is JGUWJHNCDCMKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN3S/c1-11-3-4-5(8)2-9-6(4)10-7(11)12/h2-3H,1H3,(H,9,10,12).
What are the key properties of 5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 183.21 g/mol, XLogP of 1.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 136952484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).