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

C9H7BrN2S — CID 12664680

IUPAC6-bromo-2-methyl-1H-quinazoline-4-thione
SMILESCc1nc(=S)c2cc(Br)ccc2[nH]1
InChIInChI=1S/C9H7BrN2S/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13)
InChIKeyCTPNBYKPVOQOMC-UHFFFAOYSA-N
MW255.14 g/mol
LogP3.36
Rot. Bonds

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

6-bromo-2-methyl-1H-quinazoline-4-thione (PubChem CID 12664680) has the molecular formula C9H7BrN2S and a molecular weight of 255.14 g/mol. Its IUPAC name is 6-bromo-2-methyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6-bromo-2-methyl-1H-quinazoline-4-thione
PubChem CID12664680
Molecular FormulaC9H7BrN2S
Molecular Weight255.14 g/mol
Exact Mass253.95
IUPAC Name6-bromo-2-methyl-1H-quinazoline-4-thione
SMILESCc1nc(=S)c2cc(Br)ccc2[nH]1
InChIInChI=1S/C9H7BrN2S/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13)
InChIKeyCTPNBYKPVOQOMC-UHFFFAOYSA-N
XLogP3.36
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.14
LogP ≤ 53.36
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-methyl-1H-quinazoline-4-thione?
The IUPAC name of 6-bromo-2-methyl-1H-quinazoline-4-thione (CID 12664680) is 6-bromo-2-methyl-1H-quinazoline-4-thione.
What is the SMILES notation for 6-bromo-2-methyl-1H-quinazoline-4-thione?
The canonical SMILES for 6-bromo-2-methyl-1H-quinazoline-4-thione is Cc1nc(=S)c2cc(Br)ccc2[nH]1.
What is the InChIKey of 6-bromo-2-methyl-1H-quinazoline-4-thione?
The InChIKey is CTPNBYKPVOQOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2S/c1-5-11-8-3-2-6(10)4-7(8)9(13)12-5/h2-4H,1H3,(H,11,12,13).
What are the key properties of 6-bromo-2-methyl-1H-quinazoline-4-thione?
6-bromo-2-methyl-1H-quinazoline-4-thione has a molecular weight of 255.14 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methyl-1H-quinazoline-4-thione is sourced from PubChem (CID 12664680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).