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

C12H8BrClN2OS — CID 62924720

IUPAC4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Oc2ccc(Cl)cc2Br)ccn1
InChIInChI=1S/C12H8BrClN2OS/c13-9-5-7(14)1-2-11(9)17-8-3-4-16-10(6-8)12(15)18/h1-6H,(H2,15,18)
InChIKeyAIMBMZQIDYAEGG-UHFFFAOYSA-N
MW343.63 g/mol
LogP3.92
Rot. Bonds3

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

4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide (PubChem CID 62924720) has the molecular formula C12H8BrClN2OS and a molecular weight of 343.63 g/mol. Its IUPAC name is 4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide.

Molecular Properties

Compound Name4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide
PubChem CID62924720
Molecular FormulaC12H8BrClN2OS
Molecular Weight343.63 g/mol
Exact Mass341.92
IUPAC Name4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide
SMILESNC(=S)c1cc(Oc2ccc(Cl)cc2Br)ccn1
InChIInChI=1S/C12H8BrClN2OS/c13-9-5-7(14)1-2-11(9)17-8-3-4-16-10(6-8)12(15)18/h1-6H,(H2,15,18)
InChIKeyAIMBMZQIDYAEGG-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

4-(2-bromo-4-chlorophenoxy)pyridine-2-carboximidamide
CID 55157438
4-[(2-bromo-4-chlorophenoxy)methyl]pyridine-2-carbothioamide
CID 63880550
4-(2,5-difluorophenoxy)pyridine-2-carbothioamide
CID 55167363
3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
CID 62683633
4-(4-chloro-2,6-dimethylphenoxy)pyridine-2-carbothioamide
CID 55154938
2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
CID 28602334
4-(4-methoxyphenoxy)pyridine-2-carbothioamide
CID 62924380
4-methoxypyridine-2-carbothioamide
CID 62926631
4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285921
5-(2,4-dichlorophenoxy)pyridine-2-carbothioamide
CID 115488843
4-(3-methoxyphenoxy)pyridine-2-carbothioamide
CID 62925939
2-(2,4-dibromophenoxy)pyrimidine-4-carbothioamide
CID 107548659

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide?
The IUPAC name of 4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide (CID 62924720) is 4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide.
What is the SMILES notation for 4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide?
The canonical SMILES for 4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide is NC(=S)c1cc(Oc2ccc(Cl)cc2Br)ccn1.
What is the InChIKey of 4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide?
The InChIKey is AIMBMZQIDYAEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2OS/c13-9-5-7(14)1-2-11(9)17-8-3-4-16-10(6-8)12(15)18/h1-6H,(H2,15,18).
What are the key properties of 4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide?
4-(2-bromo-4-chlorophenoxy)pyridine-2-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 4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide is sourced from PubChem (CID 62924720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).