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

C7H5F2N3S — CID 118005041

IUPAC5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCn1cc2c(F)c(F)[nH]c2nc1=S
InChIInChI=1S/C7H5F2N3S/c1-12-2-3-4(8)5(9)10-6(3)11-7(12)13/h2H,1H3,(H,10,11,13)
InChIKeyBNMUHMDRWRPBRC-UHFFFAOYSA-N
MW201.20 g/mol
LogP1.91
Rot. Bonds

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

5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 118005041) has the molecular formula C7H5F2N3S and a molecular weight of 201.20 g/mol. Its IUPAC name is 5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID118005041
Molecular FormulaC7H5F2N3S
Molecular Weight201.20 g/mol
Exact Mass201.02
IUPAC Name5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCn1cc2c(F)c(F)[nH]c2nc1=S
InChIInChI=1S/C7H5F2N3S/c1-12-2-3-4(8)5(9)10-6(3)11-7(12)13/h2H,1H3,(H,10,11,13)
InChIKeyBNMUHMDRWRPBRC-UHFFFAOYSA-N
XLogP1.91
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.91
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-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 118005041) is 5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is Cn1cc2c(F)c(F)[nH]c2nc1=S.
What is the InChIKey of 5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is BNMUHMDRWRPBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F2N3S/c1-12-2-3-4(8)5(9)10-6(3)11-7(12)13/h2H,1H3,(H,10,11,13).
What are the key properties of 5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 201.20 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-3-methyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 118005041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).