4-(4-fluorophenyl)pyrimidine-2-thiolate

C10H6FN2S- — CID 1474641

IUPAC4-(4-fluorophenyl)pyrimidine-2-thiolate
SMILESFc1ccc(-c2ccnc([S-])n2)cc1
InChIInChI=1S/C10H7FN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)/p-1
InChIKeyIKNROSDVLWITKJ-UHFFFAOYSA-M
MW205.24 g/mol
LogP2.19
Rot. Bonds1

About 4-(4-fluorophenyl)pyrimidine-2-thiolate

4-(4-fluorophenyl)pyrimidine-2-thiolate (PubChem CID 1474641) has the molecular formula C10H6FN2S- and a molecular weight of 205.24 g/mol. Its IUPAC name is 4-(4-fluorophenyl)pyrimidine-2-thiolate.

Molecular Properties

Compound Name4-(4-fluorophenyl)pyrimidine-2-thiolate
PubChem CID1474641
Molecular FormulaC10H6FN2S-
Molecular Weight205.24 g/mol
Exact Mass205.02
IUPAC Name4-(4-fluorophenyl)pyrimidine-2-thiolate
SMILESFc1ccc(-c2ccnc([S-])n2)cc1
InChIInChI=1S/C10H7FN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)/p-1
InChIKeyIKNROSDVLWITKJ-UHFFFAOYSA-M
XLogP2.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)pyrimidine-2-thiolate?
The IUPAC name of 4-(4-fluorophenyl)pyrimidine-2-thiolate (CID 1474641) is 4-(4-fluorophenyl)pyrimidine-2-thiolate.
What is the SMILES notation for 4-(4-fluorophenyl)pyrimidine-2-thiolate?
The canonical SMILES for 4-(4-fluorophenyl)pyrimidine-2-thiolate is Fc1ccc(-c2ccnc([S-])n2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)pyrimidine-2-thiolate?
The InChIKey is IKNROSDVLWITKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7FN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)/p-1.
What are the key properties of 4-(4-fluorophenyl)pyrimidine-2-thiolate?
4-(4-fluorophenyl)pyrimidine-2-thiolate has a molecular weight of 205.24 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)pyrimidine-2-thiolate is sourced from PubChem (CID 1474641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).