3-amino-6-bromo-1H-quinoline-4-thione

C9H7BrN2S — CID 43621506

IUPAC3-amino-6-bromo-1H-quinoline-4-thione
SMILESNc1c[nH]c2ccc(Br)cc2c1=S
InChIInChI=1S/C9H7BrN2S/c10-5-1-2-8-6(3-5)9(13)7(11)4-12-8/h1-4H,11H2,(H,12,13)
InChIKeyKFLUIBRRBRUOTR-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.24
Rot. Bonds

About 3-amino-6-bromo-1H-quinoline-4-thione

3-amino-6-bromo-1H-quinoline-4-thione (PubChem CID 43621506) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 3-amino-6-bromo-1H-quinoline-4-thione.

Molecular Properties

Compound Name3-amino-6-bromo-1H-quinoline-4-thione
PubChem CID43621506
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name3-amino-6-bromo-1H-quinoline-4-thione
SMILESNc1c[nH]c2ccc(Br)cc2c1=S
InChIInChI=1S/C9H7BrN2S/c10-5-1-2-8-6(3-5)9(13)7(11)4-12-8/h1-4H,11H2,(H,12,13)
InChIKeyKFLUIBRRBRUOTR-UHFFFAOYSA-N
XLogP3.24
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 121221172
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CID 171225851
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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-bromo-1H-quinoline-4-thione?
The IUPAC name of 3-amino-6-bromo-1H-quinoline-4-thione (CID 43621506) is 3-amino-6-bromo-1H-quinoline-4-thione.
What is the SMILES notation for 3-amino-6-bromo-1H-quinoline-4-thione?
The canonical SMILES for 3-amino-6-bromo-1H-quinoline-4-thione is Nc1c[nH]c2ccc(Br)cc2c1=S.
What is the InChIKey of 3-amino-6-bromo-1H-quinoline-4-thione?
The InChIKey is KFLUIBRRBRUOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c10-5-1-2-8-6(3-5)9(13)7(11)4-12-8/h1-4H,11H2,(H,12,13).
What are the key properties of 3-amino-6-bromo-1H-quinoline-4-thione?
3-amino-6-bromo-1H-quinoline-4-thione has a molecular weight of 255.14 g/mol, XLogP of 3.24, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-bromo-1H-quinoline-4-thione is sourced from PubChem (CID 43621506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).