6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione

C9H4BrF3N2S — CID 16770313

IUPAC6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione
SMILESFC(F)(F)c1nc(=S)c2cc(Br)ccc2[nH]1
InChIInChI=1S/C9H4BrF3N2S/c10-4-1-2-6-5(3-4)7(16)15-8(14-6)9(11,12)13/h1-3H,(H,14,15,16)
InChIKeyYWZJFCNJQMURFC-UHFFFAOYSA-N
MW309.11 g/mol
LogP4.07
Rot. Bonds

About 6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione

6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione (PubChem CID 16770313) has the molecular formula C9H4BrF3N2S and a molecular weight of 309.11 g/mol. Its IUPAC name is 6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione
PubChem CID16770313
Molecular FormulaC9H4BrF3N2S
Molecular Weight309.11 g/mol
Exact Mass307.92
IUPAC Name6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione
SMILESFC(F)(F)c1nc(=S)c2cc(Br)ccc2[nH]1
InChIInChI=1S/C9H4BrF3N2S/c10-4-1-2-6-5(3-4)7(16)15-8(14-6)9(11,12)13/h1-3H,(H,14,15,16)
InChIKeyYWZJFCNJQMURFC-UHFFFAOYSA-N
XLogP4.07
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione?
The IUPAC name of 6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione (CID 16770313) is 6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione.
What is the SMILES notation for 6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione?
The canonical SMILES for 6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione is FC(F)(F)c1nc(=S)c2cc(Br)ccc2[nH]1.
What is the InChIKey of 6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione?
The InChIKey is YWZJFCNJQMURFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF3N2S/c10-4-1-2-6-5(3-4)7(16)15-8(14-6)9(11,12)13/h1-3H,(H,14,15,16).
What are the key properties of 6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione?
6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione has a molecular weight of 309.11 g/mol, XLogP of 4.07, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(trifluoromethyl)-1H-quinazoline-4-thione is sourced from PubChem (CID 16770313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).