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

C9H10FN3S — CID 122543791

IUPAC6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC(C)n1cc2cc(F)[nH]c2nc1=S
InChIInChI=1S/C9H10FN3S/c1-5(2)13-4-6-3-7(10)11-8(6)12-9(13)14/h3-5H,1-2H3,(H,11,12,14)
InChIKeyPBRZVHYOBSHNND-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.81
Rot. Bonds1

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

6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 122543791) has the molecular formula C9H10FN3S and a molecular weight of 211.26 g/mol. Its IUPAC name is 6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID122543791
Molecular FormulaC9H10FN3S
Molecular Weight211.26 g/mol
Exact Mass211.06
IUPAC Name6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCC(C)n1cc2cc(F)[nH]c2nc1=S
InChIInChI=1S/C9H10FN3S/c1-5(2)13-4-6-3-7(10)11-8(6)12-9(13)14/h3-5H,1-2H3,(H,11,12,14)
InChIKeyPBRZVHYOBSHNND-UHFFFAOYSA-N
XLogP2.81
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.81
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-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 122543791) is 6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is CC(C)n1cc2cc(F)[nH]c2nc1=S.
What is the InChIKey of 6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is PBRZVHYOBSHNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3S/c1-5(2)13-4-6-3-7(10)11-8(6)12-9(13)14/h3-5H,1-2H3,(H,11,12,14).
What are the key properties of 6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 211.26 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 122543791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).