6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione

C15H13BrN2S — CID 54546629

IUPAC6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione
SMILESS=C1NCc2cc(C(Br)c3ccccc3)ccc2N1
InChIInChI=1S/C15H13BrN2S/c16-14(10-4-2-1-3-5-10)11-6-7-13-12(8-11)9-17-15(19)18-13/h1-8,14H,9H2,(H2,17,18,19)
InChIKeyZGYRYTTXOGLSEI-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.97
Rot. Bonds2

About 6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione

6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione (PubChem CID 54546629) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione.

Molecular Properties

Compound Name6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione
PubChem CID54546629
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione
SMILESS=C1NCc2cc(C(Br)c3ccccc3)ccc2N1
InChIInChI=1S/C15H13BrN2S/c16-14(10-4-2-1-3-5-10)11-6-7-13-12(8-11)9-17-15(19)18-13/h1-8,14H,9H2,(H2,17,18,19)
InChIKeyZGYRYTTXOGLSEI-UHFFFAOYSA-N
XLogP3.97
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione?
The IUPAC name of 6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione (CID 54546629) is 6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione.
What is the SMILES notation for 6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione?
The canonical SMILES for 6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione is S=C1NCc2cc(C(Br)c3ccccc3)ccc2N1.
What is the InChIKey of 6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione?
The InChIKey is ZGYRYTTXOGLSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c16-14(10-4-2-1-3-5-10)11-6-7-13-12(8-11)9-17-15(19)18-13/h1-8,14H,9H2,(H2,17,18,19).
What are the key properties of 6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione?
6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione has a molecular weight of 333.25 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo(phenyl)methyl]-3,4-dihydro-1H-quinazoline-2-thione is sourced from PubChem (CID 54546629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).