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

C8H9N3S — CID 137029612

IUPAC3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCc1c[nH]c2nc(=S)n(C)cc12
InChIInChI=1S/C8H9N3S/c1-5-3-9-7-6(5)4-11(2)8(12)10-7/h3-4H,1-2H3,(H,9,10,12)
InChIKeyHHEWLSBAKKHJIE-UHFFFAOYSA-N
MW179.25 g/mol
LogP1.94
Rot. Bonds

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

3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 137029612) has the molecular formula C8H9N3S and a molecular weight of 179.25 g/mol. Its IUPAC name is 3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID137029612
Molecular FormulaC8H9N3S
Molecular Weight179.25 g/mol
Exact Mass179.05
IUPAC Name3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCc1c[nH]c2nc(=S)n(C)cc12
InChIInChI=1S/C8H9N3S/c1-5-3-9-7-6(5)4-11(2)8(12)10-7/h3-4H,1-2H3,(H,9,10,12)
InChIKeyHHEWLSBAKKHJIE-UHFFFAOYSA-N
XLogP1.94
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.25
LogP ≤ 51.94
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 3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 137029612) is 3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is Cc1c[nH]c2nc(=S)n(C)cc12.
What is the InChIKey of 3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is HHEWLSBAKKHJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3S/c1-5-3-9-7-6(5)4-11(2)8(12)10-7/h3-4H,1-2H3,(H,9,10,12).
What are the key properties of 3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 179.25 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 137029612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).