8-bromo-2,6-dimethyl-1H-quinazoline-4-thione

C10H9BrN2S — CID 106505564

IUPAC8-bromo-2,6-dimethyl-1H-quinazoline-4-thione
SMILESCc1cc(Br)c2[nH]c(C)nc(=S)c2c1
InChIInChI=1S/C10H9BrN2S/c1-5-3-7-9(8(11)4-5)12-6(2)13-10(7)14/h3-4H,1-2H3,(H,12,13,14)
InChIKeyMUQDYJMUNCXHSB-UHFFFAOYSA-N
MW269.17 g/mol
LogP3.67
Rot. Bonds

About 8-bromo-2,6-dimethyl-1H-quinazoline-4-thione

8-bromo-2,6-dimethyl-1H-quinazoline-4-thione (PubChem CID 106505564) has the molecular formula C10H9BrN2S and a molecular weight of 269.17 g/mol. Its IUPAC name is 8-bromo-2,6-dimethyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name8-bromo-2,6-dimethyl-1H-quinazoline-4-thione
PubChem CID106505564
Molecular FormulaC10H9BrN2S
Molecular Weight269.17 g/mol
Exact Mass267.97
IUPAC Name8-bromo-2,6-dimethyl-1H-quinazoline-4-thione
SMILESCc1cc(Br)c2[nH]c(C)nc(=S)c2c1
InChIInChI=1S/C10H9BrN2S/c1-5-3-7-9(8(11)4-5)12-6(2)13-10(7)14/h3-4H,1-2H3,(H,12,13,14)
InChIKeyMUQDYJMUNCXHSB-UHFFFAOYSA-N
XLogP3.67
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.17
LogP ≤ 53.67
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 8-bromo-2,6-dimethyl-1H-quinazoline-4-thione?
The IUPAC name of 8-bromo-2,6-dimethyl-1H-quinazoline-4-thione (CID 106505564) is 8-bromo-2,6-dimethyl-1H-quinazoline-4-thione.
What is the SMILES notation for 8-bromo-2,6-dimethyl-1H-quinazoline-4-thione?
The canonical SMILES for 8-bromo-2,6-dimethyl-1H-quinazoline-4-thione is Cc1cc(Br)c2[nH]c(C)nc(=S)c2c1.
What is the InChIKey of 8-bromo-2,6-dimethyl-1H-quinazoline-4-thione?
The InChIKey is MUQDYJMUNCXHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2S/c1-5-3-7-9(8(11)4-5)12-6(2)13-10(7)14/h3-4H,1-2H3,(H,12,13,14).
What are the key properties of 8-bromo-2,6-dimethyl-1H-quinazoline-4-thione?
8-bromo-2,6-dimethyl-1H-quinazoline-4-thione has a molecular weight of 269.17 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,6-dimethyl-1H-quinazoline-4-thione is sourced from PubChem (CID 106505564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).