5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide

C12H11BrN4OS — CID 82867984

IUPAC5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide
SMILESCOc1cc(Br)cc(Nc2cnc(C(N)=S)cn2)c1
InChIInChI=1S/C12H11BrN4OS/c1-18-9-3-7(13)2-8(4-9)17-11-6-15-10(5-16-11)12(14)19/h2-6H,1H3,(H2,14,19)(H,16,17)
InChIKeyMQSXOBUTKIRQFG-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.63
Rot. Bonds4

About 5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide

5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide (PubChem CID 82867984) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide.

Molecular Properties

Compound Name5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide
PubChem CID82867984
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide
SMILESCOc1cc(Br)cc(Nc2cnc(C(N)=S)cn2)c1
InChIInChI=1S/C12H11BrN4OS/c1-18-9-3-7(13)2-8(4-9)17-11-6-15-10(5-16-11)12(14)19/h2-6H,1H3,(H2,14,19)(H,16,17)
InChIKeyMQSXOBUTKIRQFG-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

5-(4-bromo-3-methoxyanilino)pyrazine-2-carbothioamide
CID 82868325
6-(3-bromo-5-methoxyanilino)pyridine-3-carboxylic acid
CID 82861205
2-bromo-4-(3-bromo-5-methoxyanilino)benzenecarbothioamide
CID 107278026
3-(3-bromo-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbothioamide
CID 82858843
5-N-(3-bromo-5-methoxyphenyl)pyridine-2,5-diamine
CID 82857949
2-N-(3-bromo-5-methoxyphenyl)-3-methylpyridine-2,5-diamine
CID 82857328
5-amino-N-(3-bromo-5-methoxyphenyl)pyridine-2-carboxamide
CID 82858178
2-N-(3-bromo-5-methoxyphenyl)-1,3,4-oxadiazole-2,5-diamine
CID 103437248
5-(3,5-dimethylanilino)-N-(3-methoxyphenyl)pyrazine-2-carboxamide
CID 109291177
5-[(3-bromoquinolin-8-yl)amino]pyrazine-2-carbothioamide
CID 116784609
N-(3-bromo-5-methoxyphenyl)-6-hydrazinyl-2-propan-2-ylpyrimidin-4-amine
CID 82858768
3-bromo-N-(3-bromo-5-methoxyphenyl)-5-chloropyridin-2-amine
CID 114837346

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide?
The IUPAC name of 5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide (CID 82867984) is 5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide.
What is the SMILES notation for 5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide?
The canonical SMILES for 5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide is COc1cc(Br)cc(Nc2cnc(C(N)=S)cn2)c1.
What is the InChIKey of 5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide?
The InChIKey is MQSXOBUTKIRQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-18-9-3-7(13)2-8(4-9)17-11-6-15-10(5-16-11)12(14)19/h2-6H,1H3,(H2,14,19)(H,16,17).
What are the key properties of 5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide?
5-(3-bromo-5-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 5-(3-bromo-5-methoxyanilino)pyrazine-2-carbothioamide is sourced from PubChem (CID 82867984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).