7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione

C18H12FN3S — CID 2049442

IUPAC7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione
SMILESFc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1
InChIInChI=1S/C18H12FN3S/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
InChIKeyUSSFJBLITXZJNJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.89
Rot. Bonds2

About 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione

7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione (PubChem CID 2049442) has the molecular formula C18H12FN3S and a molecular weight of 321.38 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione.

Molecular Properties

Compound Name7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione
PubChem CID2049442
Molecular FormulaC18H12FN3S
Molecular Weight321.38 g/mol
Exact Mass321.07
IUPAC Name7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione
SMILESFc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1
InChIInChI=1S/C18H12FN3S/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23)
InChIKeyUSSFJBLITXZJNJ-UHFFFAOYSA-N
XLogP4.89
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The IUPAC name of 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione (CID 2049442) is 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione.
What is the SMILES notation for 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The canonical SMILES for 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione is Fc1ccc(-n2cc(-c3ccccc3)c3c(=S)nc[nH]c32)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
The InChIKey is USSFJBLITXZJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3S/c19-13-6-8-14(9-7-13)22-10-15(12-4-2-1-3-5-12)16-17(22)20-11-21-18(16)23/h1-11H,(H,20,21,23).
What are the key properties of 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione?
7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione has a molecular weight of 321.38 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-5-phenyl-1H-pyrrolo[2,3-d]pyrimidine-4-thione is sourced from PubChem (CID 2049442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).