4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

C13H12FN3S — CID 4553956

IUPAC4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESFc1ccccc1Cc1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C13H12FN3S/c14-10-4-2-1-3-8(10)7-11-9-5-6-15-12(9)17-13(18)16-11/h1-4H,5-7H2,(H2,15,16,17,18)
InChIKeyKINUDGQVXXHIQE-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.84
Rot. Bonds2

About 4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione

4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (PubChem CID 4553956) has the molecular formula C13H12FN3S and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
PubChem CID4553956
Molecular FormulaC13H12FN3S
Molecular Weight261.32 g/mol
Exact Mass261.07
IUPAC Name4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione
SMILESFc1ccccc1Cc1[nH]c(=S)nc2c1CCN2
InChIInChI=1S/C13H12FN3S/c14-10-4-2-1-3-8(10)7-11-9-5-6-15-12(9)17-13(18)16-11/h1-4H,5-7H2,(H2,15,16,17,18)
InChIKeyKINUDGQVXXHIQE-UHFFFAOYSA-N
XLogP2.84
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.84
H-Bond Donors ≤ 52
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 4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione (CID 4553956) is 4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is Fc1ccccc1Cc1[nH]c(=S)nc2c1CCN2.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
The InChIKey is KINUDGQVXXHIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c14-10-4-2-1-3-8(10)7-11-9-5-6-15-12(9)17-13(18)16-11/h1-4H,5-7H2,(H2,15,16,17,18).
What are the key properties of 4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione?
4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione has a molecular weight of 261.32 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-3,5,6,7-tetrahydropyrrolo[2,3-d]pyrimidine-2-thione is sourced from PubChem (CID 4553956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).