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

C12H11BrN4OS — CID 82867417

IUPAC3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
SMILESCOc1cc(Nc2nccnc2C(N)=S)ccc1Br
InChIInChI=1S/C12H11BrN4OS/c1-18-9-6-7(2-3-8(9)13)17-12-10(11(14)19)15-4-5-16-12/h2-6H,1H3,(H2,14,19)(H,16,17)
InChIKeyBZLLYYHMZONQKX-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.63
Rot. Bonds4

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

3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide (PubChem CID 82867417) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
PubChem CID82867417
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
SMILESCOc1cc(Nc2nccnc2C(N)=S)ccc1Br
InChIInChI=1S/C12H11BrN4OS/c1-18-9-6-7(2-3-8(9)13)17-12-10(11(14)19)15-4-5-16-12/h2-6H,1H3,(H2,14,19)(H,16,17)
InChIKeyBZLLYYHMZONQKX-UHFFFAOYSA-N
XLogP2.63
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-methoxyanilino)pyridine-3-carbothioamide
CID 82867163
5-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
CID 82868325
3-(3-methylanilino)pyrazine-2-carbothioamide
CID 55103328
5-amino-2-(4-bromo-3-methoxyanilino)pyridine-3-carboxamide
CID 82857322
2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 82867903
4-bromo-2-(4-bromo-3-methoxyanilino)benzenecarbothioamide
CID 114903440
4-N-(4-bromo-3-methoxyphenyl)benzene-1,4-diamine
CID 82857790
2-(4-bromo-3-methoxyanilino)-4-methylbenzenecarbothioamide
CID 82867658
3-(4-chloroanilino)pyrazine-2-carbothioamide
CID 62685629
N-[4-[(3-carbamothioylpyrazin-2-yl)amino]phenyl]acetamide
CID 62683421
3-[4-(dimethylamino)anilino]pyrazine-2-carbothioamide
CID 55102849
2-amino-5-(4-bromo-3-methoxyanilino)benzamide
CID 82859808

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide?
The IUPAC name of 3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide (CID 82867417) is 3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide.
What is the SMILES notation for 3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide?
The canonical SMILES for 3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide is COc1cc(Nc2nccnc2C(N)=S)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide?
The InChIKey is BZLLYYHMZONQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-18-9-6-7(2-3-8(9)13)17-12-10(11(14)19)15-4-5-16-12/h2-6H,1H3,(H2,14,19)(H,16,17).
What are the key properties of 3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide?
3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide has a molecular weight of 339.22 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide is sourced from PubChem (CID 82867417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).