6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione

C9H6BrFN2S — CID 106505641

IUPAC6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione
SMILESCc1nc(=S)c2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C9H6BrFN2S/c1-4-12-8-3-7(11)6(10)2-5(8)9(14)13-4/h2-3H,1H3,(H,12,13,14)
InChIKeySCAAJLNUUQCWRB-UHFFFAOYSA-N
MW273.13 g/mol
LogP3.50
Rot. Bonds

About 6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione

6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione (PubChem CID 106505641) has the molecular formula C9H6BrFN2S and a molecular weight of 273.13 g/mol. Its IUPAC name is 6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione
PubChem CID106505641
Molecular FormulaC9H6BrFN2S
Molecular Weight273.13 g/mol
Exact Mass271.94
IUPAC Name6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione
SMILESCc1nc(=S)c2cc(Br)c(F)cc2[nH]1
InChIInChI=1S/C9H6BrFN2S/c1-4-12-8-3-7(11)6(10)2-5(8)9(14)13-4/h2-3H,1H3,(H,12,13,14)
InChIKeySCAAJLNUUQCWRB-UHFFFAOYSA-N
XLogP3.50
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 53.50
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-7-fluoro-2-methyl-1H-quinazoline-4-thione?
The IUPAC name of 6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione (CID 106505641) is 6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione.
What is the SMILES notation for 6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione?
The canonical SMILES for 6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione is Cc1nc(=S)c2cc(Br)c(F)cc2[nH]1.
What is the InChIKey of 6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione?
The InChIKey is SCAAJLNUUQCWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFN2S/c1-4-12-8-3-7(11)6(10)2-5(8)9(14)13-4/h2-3H,1H3,(H,12,13,14).
What are the key properties of 6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione?
6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione has a molecular weight of 273.13 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-2-methyl-1H-quinazoline-4-thione is sourced from PubChem (CID 106505641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).