(2-amino-5-bromophenyl) thiocyanate

C7H5BrN2S — CID 115327838

IUPAC(2-amino-5-bromophenyl) thiocyanate
SMILESN#CSc1cc(Br)ccc1N
InChIInChI=1S/C7H5BrN2S/c8-5-1-2-6(10)7(3-5)11-4-9/h1-3H,10H2
InChIKeyFXIRJALHAQVWBX-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.60
Rot. Bonds1

About (2-amino-5-bromophenyl) thiocyanate

(2-amino-5-bromophenyl) thiocyanate (PubChem CID 115327838) has the molecular formula C7H5BrN2S and a molecular weight of 229.10 g/mol. Its IUPAC name is (2-amino-5-bromophenyl) thiocyanate.

Molecular Properties

Compound Name(2-amino-5-bromophenyl) thiocyanate
PubChem CID115327838
Molecular FormulaC7H5BrN2S
Molecular Weight229.10 g/mol
Exact Mass227.94
IUPAC Name(2-amino-5-bromophenyl) thiocyanate
SMILESN#CSc1cc(Br)ccc1N
InChIInChI=1S/C7H5BrN2S/c8-5-1-2-6(10)7(3-5)11-4-9/h1-3H,10H2
InChIKeyFXIRJALHAQVWBX-UHFFFAOYSA-N
XLogP2.60
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl) thiocyanate?
The IUPAC name of (2-amino-5-bromophenyl) thiocyanate (CID 115327838) is (2-amino-5-bromophenyl) thiocyanate.
What is the SMILES notation for (2-amino-5-bromophenyl) thiocyanate?
The canonical SMILES for (2-amino-5-bromophenyl) thiocyanate is N#CSc1cc(Br)ccc1N.
What is the InChIKey of (2-amino-5-bromophenyl) thiocyanate?
The InChIKey is FXIRJALHAQVWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2S/c8-5-1-2-6(10)7(3-5)11-4-9/h1-3H,10H2.
What are the key properties of (2-amino-5-bromophenyl) thiocyanate?
(2-amino-5-bromophenyl) thiocyanate has a molecular weight of 229.10 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl) thiocyanate is sourced from PubChem (CID 115327838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).