2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

C14H12BrFN2S — CID 107924888

IUPAC2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESFc1ccc(Br)c(-c2nc(=S)c3c([nH]2)CCCC3)c1
InChIInChI=1S/C14H12BrFN2S/c15-11-6-5-8(16)7-10(11)13-17-12-4-2-1-3-9(12)14(19)18-13/h5-7H,1-4H2,(H,17,18,19)
InChIKeyYAADMVCOJFIDJK-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.59
Rot. Bonds1

About 2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione

2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (PubChem CID 107924888) has the molecular formula C14H12BrFN2S and a molecular weight of 339.23 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
PubChem CID107924888
Molecular FormulaC14H12BrFN2S
Molecular Weight339.23 g/mol
Exact Mass337.99
IUPAC Name2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione
SMILESFc1ccc(Br)c(-c2nc(=S)c3c([nH]2)CCCC3)c1
InChIInChI=1S/C14H12BrFN2S/c15-11-6-5-8(16)7-10(11)13-17-12-4-2-1-3-9(12)14(19)18-13/h5-7H,1-4H2,(H,17,18,19)
InChIKeyYAADMVCOJFIDJK-UHFFFAOYSA-N
XLogP4.59
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.59
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 2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The IUPAC name of 2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione (CID 107924888) is 2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The canonical SMILES for 2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is Fc1ccc(Br)c(-c2nc(=S)c3c([nH]2)CCCC3)c1.
What is the InChIKey of 2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
The InChIKey is YAADMVCOJFIDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2S/c15-11-6-5-8(16)7-10(11)13-17-12-4-2-1-3-9(12)14(19)18-13/h5-7H,1-4H2,(H,17,18,19).
What are the key properties of 2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione?
2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione has a molecular weight of 339.23 g/mol, XLogP of 4.59, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenyl)-5,6,7,8-tetrahydro-1H-quinazoline-4-thione is sourced from PubChem (CID 107924888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).