2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione

C15H9BrF2N2S — CID 2109195

IUPAC2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione
SMILESFC(F)n1c(-c2ccc(Br)cc2)nc(=S)c2ccccc21
InChIInChI=1S/C15H9BrF2N2S/c16-10-7-5-9(6-8-10)13-19-14(21)11-3-1-2-4-12(11)20(13)15(17)18/h1-8,15H
InChIKeyANJYTRJNZHLXMO-UHFFFAOYSA-N
MW367.22 g/mol
LogP5.59
Rot. Bonds2

About 2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione

2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione (PubChem CID 2109195) has the molecular formula C15H9BrF2N2S and a molecular weight of 367.22 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione
PubChem CID2109195
Molecular FormulaC15H9BrF2N2S
Molecular Weight367.22 g/mol
Exact Mass365.96
IUPAC Name2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione
SMILESFC(F)n1c(-c2ccc(Br)cc2)nc(=S)c2ccccc21
InChIInChI=1S/C15H9BrF2N2S/c16-10-7-5-9(6-8-10)13-19-14(21)11-3-1-2-4-12(11)20(13)15(17)18/h1-8,15H
InChIKeyANJYTRJNZHLXMO-UHFFFAOYSA-N
XLogP5.59
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.22
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione?
The IUPAC name of 2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione (CID 2109195) is 2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione.
What is the SMILES notation for 2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione?
The canonical SMILES for 2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione is FC(F)n1c(-c2ccc(Br)cc2)nc(=S)c2ccccc21.
What is the InChIKey of 2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione?
The InChIKey is ANJYTRJNZHLXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF2N2S/c16-10-7-5-9(6-8-10)13-19-14(21)11-3-1-2-4-12(11)20(13)15(17)18/h1-8,15H.
What are the key properties of 2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione?
2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione has a molecular weight of 367.22 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(difluoromethyl)quinazoline-4-thione is sourced from PubChem (CID 2109195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).