2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide

C12H8BrFN2OS — CID 43123431

IUPAC2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2ccc(Br)cc2F)c1
InChIInChI=1S/C12H8BrFN2OS/c13-8-1-2-10(9(14)6-8)17-11-5-7(12(15)18)3-4-16-11/h1-6H,(H2,15,18)
InChIKeySHNUMUNEHWPCFF-UHFFFAOYSA-N
MW327.18 g/mol
LogP3.41
Rot. Bonds3

About 2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide

2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide (PubChem CID 43123431) has the molecular formula C12H8BrFN2OS and a molecular weight of 327.18 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
PubChem CID43123431
Molecular FormulaC12H8BrFN2OS
Molecular Weight327.18 g/mol
Exact Mass325.95
IUPAC Name2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2ccc(Br)cc2F)c1
InChIInChI=1S/C12H8BrFN2OS/c13-8-1-2-10(9(14)6-8)17-11-5-7(12(15)18)3-4-16-11/h1-6H,(H2,15,18)
InChIKeySHNUMUNEHWPCFF-UHFFFAOYSA-N
XLogP3.41
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide?
The IUPAC name of 2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide (CID 43123431) is 2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide?
The canonical SMILES for 2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide is NC(=S)c1ccnc(Oc2ccc(Br)cc2F)c1.
What is the InChIKey of 2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide?
The InChIKey is SHNUMUNEHWPCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2OS/c13-8-1-2-10(9(14)6-8)17-11-5-7(12(15)18)3-4-16-11/h1-6H,(H2,15,18).
What are the key properties of 2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide?
2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide has a molecular weight of 327.18 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide is sourced from PubChem (CID 43123431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).