5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide

C12H10BrN3OS — CID 82827307

IUPAC5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide
SMILESNC(=S)c1cnc(OCc2cccc(Br)c2)cn1
InChIInChI=1S/C12H10BrN3OS/c13-9-3-1-2-8(4-9)7-17-11-6-15-10(5-16-11)12(14)18/h1-6H,7H2,(H2,14,18)
InChIKeyVZCOMZAAZSOZNH-UHFFFAOYSA-N
MW324.20 g/mol
LogP2.45
Rot. Bonds4

About 5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide

5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide (PubChem CID 82827307) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide.

Molecular Properties

Compound Name5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide
PubChem CID82827307
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide
SMILESNC(=S)c1cnc(OCc2cccc(Br)c2)cn1
InChIInChI=1S/C12H10BrN3OS/c13-9-3-1-2-8(4-9)7-17-11-6-15-10(5-16-11)12(14)18/h1-6H,7H2,(H2,14,18)
InChIKeyVZCOMZAAZSOZNH-UHFFFAOYSA-N
XLogP2.45
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.45
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

5-[(3-bromophenyl)methoxy]pyrazine-2-carboximidamide
CID 82824608
3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide
CID 82827382
5-[(3-bromophenyl)methyl-methylamino]pyridine-2-carbothioamide
CID 115488314
6-[(3-bromophenyl)methoxy]pyridine-3-carboximidamide
CID 82824834
2-[(3-bromophenyl)methoxy]-5-methylpyridin-4-amine
CID 83270095
5-[(3-chlorophenyl)methoxy]pyrazine-2-carboximidamide
CID 65126652
2-[(3-bromophenyl)methoxy]ethanethioamide
CID 82827061
6-[(3-bromophenyl)methoxy]pyrimidin-4-amine
CID 82825459
2-[(3-bromophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 82826744
[2-[(3-bromophenyl)methoxy]-3-pyridinyl]methanamine
CID 82828121
5-bromo-2-[(3-bromophenyl)methoxy]benzamide
CID 91683518
6-[(3-bromophenyl)methoxy]-2-methoxypyridin-3-amine
CID 82827567

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide?
The IUPAC name of 5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide (CID 82827307) is 5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide.
What is the SMILES notation for 5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide?
The canonical SMILES for 5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide is NC(=S)c1cnc(OCc2cccc(Br)c2)cn1.
What is the InChIKey of 5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide?
The InChIKey is VZCOMZAAZSOZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c13-9-3-1-2-8(4-9)7-17-11-6-15-10(5-16-11)12(14)18/h1-6H,7H2,(H2,14,18).
What are the key properties of 5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide?
5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide has a molecular weight of 324.20 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methoxy]pyrazine-2-carbothioamide is sourced from PubChem (CID 82827307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).