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

C12H8BrClN2OS — CID 28893016

IUPAC2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C12H8BrClN2OS/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)
InChIKeyGEOMUDWOQLFEDL-UHFFFAOYSA-N
MW343.63 g/mol
LogP3.92
Rot. Bonds3

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

2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide (PubChem CID 28893016) has the molecular formula C12H8BrClN2OS and a molecular weight of 343.63 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide
PubChem CID28893016
Molecular FormulaC12H8BrClN2OS
Molecular Weight343.63 g/mol
Exact Mass341.92
IUPAC Name2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide
SMILESNC(=S)c1ccnc(Oc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C12H8BrClN2OS/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)
InChIKeyGEOMUDWOQLFEDL-UHFFFAOYSA-N
XLogP3.92
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.63
LogP ≤ 53.92
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

2-(4-bromo-2-fluorophenoxy)pyridine-4-carbothioamide
CID 43123431
2-(2-methylphenoxy)pyridine-4-carbothioamide
CID 24710338
2-[(5-chloro-3-pyridinyl)oxy]pyridine-4-carbothioamide
CID 64600981
4-(4-bromo-2-chlorophenoxy)pyrimidine-5-carbothioamide
CID 112755573
2-(4-bromo-2-fluorophenoxy)pyridine-4-carboximidamide
CID 43123451
4-(4-bromo-2-chlorophenoxy)-2,3-dichloropyridine
CID 155316701
2-(2-chloro-4-methylphenoxy)pyridin-4-amine
CID 62670410
2-(2,3,6-trimethylphenoxy)pyridine-4-carbothioamide
CID 43345578
4-(4-bromo-2-chlorophenoxy)-2-methylbenzenecarbothioamide
CID 81278085
2-(4-bromo-2-chlorophenoxy)-6-chloropyridine
CID 60727021
2-(2-methylquinolin-8-yl)oxypyridine-4-carbothioamide
CID 43352182
6-(4-bromo-2-chlorophenoxy)pyrimidine-2,4-diamine
CID 80881336

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide (CID 28893016) is 2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide is NC(=S)c1ccnc(Oc2ccc(Br)cc2Cl)c1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide?
The InChIKey is GEOMUDWOQLFEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2OS/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-chlorophenoxy)pyridine-4-carbothioamide?
2-(4-bromo-2-chlorophenoxy)pyridine-4-carbothioamide has a molecular weight of 343.63 g/mol, XLogP of 3.92, 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-chlorophenoxy)pyridine-4-carbothioamide is sourced from PubChem (CID 28893016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).