3-bromo-2-thionitrosoaniline

C6H5BrN2S — CID 147075199

IUPAC3-bromo-2-thionitrosoaniline
SMILESNc1cccc(Br)c1N=S
InChIInChI=1S/C6H5BrN2S/c7-4-2-1-3-5(8)6(4)9-10/h1-3H,8H2
InChIKeyTVXJGALZYDHCNY-UHFFFAOYSA-N
MW217.09 g/mol
LogP2.39
Rot. Bonds1

About 3-bromo-2-thionitrosoaniline

3-bromo-2-thionitrosoaniline (PubChem CID 147075199) has the molecular formula C6H5BrN2S and a molecular weight of 217.09 g/mol. Its IUPAC name is 3-bromo-2-thionitrosoaniline.

Molecular Properties

Compound Name3-bromo-2-thionitrosoaniline
PubChem CID147075199
Molecular FormulaC6H5BrN2S
Molecular Weight217.09 g/mol
Exact Mass215.94
IUPAC Name3-bromo-2-thionitrosoaniline
SMILESNc1cccc(Br)c1N=S
InChIInChI=1S/C6H5BrN2S/c7-4-2-1-3-5(8)6(4)9-10/h1-3H,8H2
InChIKeyTVXJGALZYDHCNY-UHFFFAOYSA-N
XLogP2.39
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.09
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-thionitrosoaniline?
The IUPAC name of 3-bromo-2-thionitrosoaniline (CID 147075199) is 3-bromo-2-thionitrosoaniline.
What is the SMILES notation for 3-bromo-2-thionitrosoaniline?
The canonical SMILES for 3-bromo-2-thionitrosoaniline is Nc1cccc(Br)c1N=S.
What is the InChIKey of 3-bromo-2-thionitrosoaniline?
The InChIKey is TVXJGALZYDHCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrN2S/c7-4-2-1-3-5(8)6(4)9-10/h1-3H,8H2.
What are the key properties of 3-bromo-2-thionitrosoaniline?
3-bromo-2-thionitrosoaniline has a molecular weight of 217.09 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-thionitrosoaniline is sourced from PubChem (CID 147075199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).