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

C10H12FN3S — CID 122543799

IUPAC5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCc1[nH]c2nc(=S)n(C(C)C)cc2c1F
InChIInChI=1S/C10H12FN3S/c1-5(2)14-4-7-8(11)6(3)12-9(7)13-10(14)15/h4-5H,1-3H3,(H,12,13,15)
InChIKeyZQCNCKIFENXAGA-UHFFFAOYSA-N
MW225.29 g/mol
LogP3.12
Rot. Bonds1

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

5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 122543799) has the molecular formula C10H12FN3S and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID122543799
Molecular FormulaC10H12FN3S
Molecular Weight225.29 g/mol
Exact Mass225.07
IUPAC Name5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione
SMILESCc1[nH]c2nc(=S)n(C(C)C)cc2c1F
InChIInChI=1S/C10H12FN3S/c1-5(2)14-4-7-8(11)6(3)12-9(7)13-10(14)15/h4-5H,1-3H3,(H,12,13,15)
InChIKeyZQCNCKIFENXAGA-UHFFFAOYSA-N
XLogP3.12
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 53.12
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-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione (CID 122543799) is 5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is Cc1[nH]c2nc(=S)n(C(C)C)cc2c1F.
What is the InChIKey of 5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is ZQCNCKIFENXAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3S/c1-5(2)14-4-7-8(11)6(3)12-9(7)13-10(14)15/h4-5H,1-3H3,(H,12,13,15).
What are the key properties of 5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione?
5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 225.29 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-methyl-3-propan-2-yl-7H-pyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 122543799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).