2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine

C12H7FN2S2 — CID 163899806

IUPAC2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine
SMILESFc1ccc(Sc2ccc(N=C=S)cn2)cc1
InChIInChI=1S/C12H7FN2S2/c13-9-1-4-11(5-2-9)17-12-6-3-10(7-14-12)15-8-16/h1-7H
InChIKeyQIVILVJUABUEAJ-UHFFFAOYSA-N
MW262.33 g/mol
LogP4.11
Rot. Bonds3

About 2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine

2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine (PubChem CID 163899806) has the molecular formula C12H7FN2S2 and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine
PubChem CID163899806
Molecular FormulaC12H7FN2S2
Molecular Weight262.33 g/mol
Exact Mass262.00
IUPAC Name2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine
SMILESFc1ccc(Sc2ccc(N=C=S)cn2)cc1
InChIInChI=1S/C12H7FN2S2/c13-9-1-4-11(5-2-9)17-12-6-3-10(7-14-12)15-8-16/h1-7H
InChIKeyQIVILVJUABUEAJ-UHFFFAOYSA-N
XLogP4.11
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine (CID 163899806) is 2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine is Fc1ccc(Sc2ccc(N=C=S)cn2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine?
The InChIKey is QIVILVJUABUEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2S2/c13-9-1-4-11(5-2-9)17-12-6-3-10(7-14-12)15-8-16/h1-7H.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine?
2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine has a molecular weight of 262.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-5-isothiocyanatopyridine is sourced from PubChem (CID 163899806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).