6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide

C12H9FN2S2 — CID 82122412

IUPAC6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(-c2ccc(F)cc2)[nH]c1=S
InChIInChI=1S/C12H9FN2S2/c13-8-3-1-7(2-4-8)10-6-5-9(11(14)16)12(17)15-10/h1-6H,(H2,14,16)(H,15,17)
InChIKeyKCKRXGAENAASRC-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.18
Rot. Bonds2

About 6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide

6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide (PubChem CID 82122412) has the molecular formula C12H9FN2S2 and a molecular weight of 264.35 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide
PubChem CID82122412
Molecular FormulaC12H9FN2S2
Molecular Weight264.35 g/mol
Exact Mass264.02
IUPAC Name6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(-c2ccc(F)cc2)[nH]c1=S
InChIInChI=1S/C12H9FN2S2/c13-8-3-1-7(2-4-8)10-6-5-9(11(14)16)12(17)15-10/h1-6H,(H2,14,16)(H,15,17)
InChIKeyKCKRXGAENAASRC-UHFFFAOYSA-N
XLogP3.18
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The IUPAC name of 6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide (CID 82122412) is 6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide.
What is the SMILES notation for 6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The canonical SMILES for 6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide is NC(=S)c1ccc(-c2ccc(F)cc2)[nH]c1=S.
What is the InChIKey of 6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide?
The InChIKey is KCKRXGAENAASRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2S2/c13-8-3-1-7(2-4-8)10-6-5-9(11(14)16)12(17)15-10/h1-6H,(H2,14,16)(H,15,17).
What are the key properties of 6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide?
6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide has a molecular weight of 264.35 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-sulfanylidene-1H-pyridine-3-carbothioamide is sourced from PubChem (CID 82122412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).