6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione

C13H15BrN2S — CID 121255714

IUPAC6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione
SMILESCC(C)CCc1nc(=S)c2cc(Br)ccc2[nH]1
InChIInChI=1S/C13H15BrN2S/c1-8(2)3-6-12-15-11-5-4-9(14)7-10(11)13(17)16-12/h4-5,7-8H,3,6H2,1-2H3,(H,15,16,17)
InChIKeyNZPHFNMJENABSJ-UHFFFAOYSA-N
MW311.25 g/mol
LogP4.64
Rot. Bonds3

About 6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione

6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione (PubChem CID 121255714) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione
PubChem CID121255714
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione
SMILESCC(C)CCc1nc(=S)c2cc(Br)ccc2[nH]1
InChIInChI=1S/C13H15BrN2S/c1-8(2)3-6-12-15-11-5-4-9(14)7-10(11)13(17)16-12/h4-5,7-8H,3,6H2,1-2H3,(H,15,16,17)
InChIKeyNZPHFNMJENABSJ-UHFFFAOYSA-N
XLogP4.64
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 54.64
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-(3-methylbutyl)-1H-quinazoline-4-thione?
The IUPAC name of 6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione (CID 121255714) is 6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione.
What is the SMILES notation for 6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione?
The canonical SMILES for 6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione is CC(C)CCc1nc(=S)c2cc(Br)ccc2[nH]1.
What is the InChIKey of 6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione?
The InChIKey is NZPHFNMJENABSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-8(2)3-6-12-15-11-5-4-9(14)7-10(11)13(17)16-12/h4-5,7-8H,3,6H2,1-2H3,(H,15,16,17).
What are the key properties of 6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione?
6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione has a molecular weight of 311.25 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-methylbutyl)-1H-quinazoline-4-thione is sourced from PubChem (CID 121255714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).