4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide

C13H10BrFN2OS — CID 63881141

IUPAC4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(COc2ccc(F)cc2Br)ccn1
InChIInChI=1S/C13H10BrFN2OS/c14-10-6-9(15)1-2-12(10)18-7-8-3-4-17-11(5-8)13(16)19/h1-6H,7H2,(H2,16,19)
InChIKeyGFBIBDXJQQFSNG-UHFFFAOYSA-N
MW341.21 g/mol
LogP3.20
Rot. Bonds4

About 4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide

4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide (PubChem CID 63881141) has the molecular formula C13H10BrFN2OS and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
PubChem CID63881141
Molecular FormulaC13H10BrFN2OS
Molecular Weight341.21 g/mol
Exact Mass339.97
IUPAC Name4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide
SMILESNC(=S)c1cc(COc2ccc(F)cc2Br)ccn1
InChIInChI=1S/C13H10BrFN2OS/c14-10-6-9(15)1-2-12(10)18-7-8-3-4-17-11(5-8)13(16)19/h1-6H,7H2,(H2,16,19)
InChIKeyGFBIBDXJQQFSNG-UHFFFAOYSA-N
XLogP3.20
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide
CID 63880550
4-[(5-fluoro-2-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 102981850
3-[(2-bromo-4-fluorophenoxy)methyl]benzenecarbothioamide
CID 24694639
4-[(2-chloro-5-methylphenoxy)methyl]pyridine-2-carbothioamide
CID 63883293
4-[(2-bromo-4-methoxyphenoxy)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136869301
4-(quinolin-5-yloxymethyl)pyridine-2-carbothioamide
CID 103044812
4-[(2-bromo-4-fluorophenoxy)methyl]benzamide
CID 24526653
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-fluorobenzene
CID 55219072
2-bromo-1-[(4-bromophenyl)methoxy]-4-fluorobenzene
CID 29278100
5-(2-bromo-4-fluorophenoxy)pyridine-2-carbothioamide
CID 113321022
4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide
CID 63880755
4-[[(4-fluorophenyl)methyl-methylamino]methyl]pyridine-2-carbothioamide
CID 63881697

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide?
The IUPAC name of 4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide (CID 63881141) is 4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide.
What is the SMILES notation for 4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide?
The canonical SMILES for 4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide is NC(=S)c1cc(COc2ccc(F)cc2Br)ccn1.
What is the InChIKey of 4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide?
The InChIKey is GFBIBDXJQQFSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2OS/c14-10-6-9(15)1-2-12(10)18-7-8-3-4-17-11(5-8)13(16)19/h1-6H,7H2,(H2,16,19).
What are the key properties of 4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide?
4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide has a molecular weight of 341.21 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-4-fluorophenoxy)methyl]pyridine-2-carbothioamide is sourced from PubChem (CID 63881141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).