4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione

C23H15FN4S2 — CID 57394190

IUPAC4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione
SMILESFc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3cccs3)[nH]c(=S)n2)cc1
InChIInChI=1S/C23H15FN4S2/c24-16-10-8-15(9-11-16)22-18(14-28(27-22)17-5-2-1-3-6-17)19-13-20(26-23(29)25-19)21-7-4-12-30-21/h1-14H,(H,25,26,29)
InChIKeyNQQCSGQAHRXKMH-UHFFFAOYSA-N
MW430.53 g/mol
LogP6.53
Rot. Bonds4

About 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione

4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione (PubChem CID 57394190) has the molecular formula C23H15FN4S2 and a molecular weight of 430.53 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione
PubChem CID57394190
Molecular FormulaC23H15FN4S2
Molecular Weight430.53 g/mol
Exact Mass430.07
IUPAC Name4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione
SMILESFc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3cccs3)[nH]c(=S)n2)cc1
InChIInChI=1S/C23H15FN4S2/c24-16-10-8-15(9-11-16)22-18(14-28(27-22)17-5-2-1-3-6-17)19-13-20(26-23(29)25-19)21-7-4-12-30-21/h1-14H,(H,25,26,29)
InChIKeyNQQCSGQAHRXKMH-UHFFFAOYSA-N
XLogP6.53
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione?
The IUPAC name of 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione (CID 57394190) is 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione is Fc1ccc(-c2nn(-c3ccccc3)cc2-c2cc(-c3cccs3)[nH]c(=S)n2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione?
The InChIKey is NQQCSGQAHRXKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4S2/c24-16-10-8-15(9-11-16)22-18(14-28(27-22)17-5-2-1-3-6-17)19-13-20(26-23(29)25-19)21-7-4-12-30-21/h1-14H,(H,25,26,29).
What are the key properties of 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione?
4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione has a molecular weight of 430.53 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-6-thiophen-2-yl-1H-pyrimidine-2-thione is sourced from PubChem (CID 57394190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).