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

C12H10BrN3OS — CID 55161140

IUPAC3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide
SMILESCc1cc(Br)ccc1Oc1nccnc1C(N)=S
InChIInChI=1S/C12H10BrN3OS/c1-7-6-8(13)2-3-9(7)17-12-10(11(14)18)15-4-5-16-12/h2-6H,1H3,(H2,14,18)
InChIKeyCLUMXGPZJHCYCJ-UHFFFAOYSA-N
MW324.20 g/mol
LogP2.97
Rot. Bonds3

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

3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide (PubChem CID 55161140) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide
PubChem CID55161140
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide
SMILESCc1cc(Br)ccc1Oc1nccnc1C(N)=S
InChIInChI=1S/C12H10BrN3OS/c1-7-6-8(13)2-3-9(7)17-12-10(11(14)18)15-4-5-16-12/h2-6H,1H3,(H2,14,18)
InChIKeyCLUMXGPZJHCYCJ-UHFFFAOYSA-N
XLogP2.97
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.97
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-(2-bromo-4-chlorophenoxy)pyrazine-2-carbothioamide
CID 62683633
3-(1-bromonaphthalen-2-yl)oxypyrazine-2-carbothioamide
CID 62684642
3-(4-methylphenoxy)pyrazine-2-carbothioamide
CID 62684134
1-[2-(4-bromo-2-methylphenoxy)-3-pyridinyl]ethanone
CID 114055671
3-(4-bromo-2-methylphenoxy)-1H-pyrazin-2-one
CID 114570737
3-(2-methylquinolin-8-yl)oxypyrazine-2-carbothioamide
CID 62683637
3-(2-chloro-5-fluorophenoxy)pyrazine-2-carbothioamide
CID 114264253
2-(4-bromo-2-methylphenoxy)propanethioamide
CID 63216923
2-[2-(4-bromo-2-methylphenoxy)ethoxy]benzenecarbothioamide
CID 63216877
3-(2,3-dichlorophenoxy)pyrazine-2-carbothioamide
CID 55102759
5-bromo-2-(4-bromo-2-methylphenoxy)aniline
CID 63457786
3-(4-tert-butyl-2-methylphenoxy)pyrazine-2-carboxylic acid
CID 62701066

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide?
The IUPAC name of 3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide (CID 55161140) is 3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide is Cc1cc(Br)ccc1Oc1nccnc1C(N)=S.
What is the InChIKey of 3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide?
The InChIKey is CLUMXGPZJHCYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c1-7-6-8(13)2-3-9(7)17-12-10(11(14)18)15-4-5-16-12/h2-6H,1H3,(H2,14,18).
What are the key properties of 3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide?
3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide has a molecular weight of 324.20 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-methylphenoxy)pyrazine-2-carbothioamide is sourced from PubChem (CID 55161140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).