3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide

C11H7BrClN3OS — CID 62683633

IUPAC3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C11H7BrClN3OS/c12-7-5-6(13)1-2-8(7)17-11-9(10(14)18)15-3-4-16-11/h1-5H,(H2,14,18)
InChIKeyLTKRDPJZEKNQJJ-UHFFFAOYSA-N
MW344.62 g/mol
LogP3.32
Rot. Bonds3

About 3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide

3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide (PubChem CID 62683633) has the molecular formula C11H7BrClN3OS and a molecular weight of 344.62 g/mol. Its IUPAC name is 3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
PubChem CID62683633
Molecular FormulaC11H7BrClN3OS
Molecular Weight344.62 g/mol
Exact Mass342.92
IUPAC Name3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
SMILESNC(=S)c1nccnc1Oc1ccc(Cl)cc1Br
InChIInChI=1S/C11H7BrClN3OS/c12-7-5-6(13)1-2-8(7)17-11-9(10(14)18)15-3-4-16-11/h1-5H,(H2,14,18)
InChIKeyLTKRDPJZEKNQJJ-UHFFFAOYSA-N
XLogP3.32
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.62
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide
CID 55161140
4-(2-bromo-4-chlorophenoxy)pyridine-2-carbothioamide
CID 62924720
3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide
CID 114264253
2-(2-bromo-4-chlorophenoxy)benzenecarbothioamide
CID 28602334
3-(2,3-dichlorophenoxy)pyrazine-2-carbothioamide
CID 55102759
[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]methanamine
CID 43528666
3-(2-bromo-4-fluorophenoxy)pyrazine-2-carboxamide
CID 55103097
3-(3,4-dichlorophenoxy)pyrazine-2-carbothioamide
CID 62684473
4-(2-bromo-4-chlorophenoxy)-3,5-difluorobenzenecarbothioamide
CID 81285921
(1S)-1-[2-(2-bromo-4-chlorophenoxy)-3-pyridinyl]ethanamine
CID 114056638
3-(1-bromonaphthalen-2-yl)oxypyrazine-2-carbothioamide
CID 62684642
6-(2-bromo-4-chlorophenoxy)-5-chloropyridin-3-amine
CID 114046372

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide (CID 62683633) is 3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide is NC(=S)c1nccnc1Oc1ccc(Cl)cc1Br.
What is the InChIKey of 3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide?
The InChIKey is LTKRDPJZEKNQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3OS/c12-7-5-6(13)1-2-8(7)17-11-9(10(14)18)15-3-4-16-11/h1-5H,(H2,14,18).
What are the key properties of 3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide?
3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide has a molecular weight of 344.62 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 62683633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).