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

C14H9BrN2S — CID 921583

IUPAC6-bromo-2-phenyl-1H-quinazoline-4-thione
SMILESS=c1nc(-c2ccccc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H9BrN2S/c15-10-6-7-12-11(8-10)14(18)17-13(16-12)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
InChIKeyMPQVNCZRQOTUDJ-UHFFFAOYSA-N
MW317.21 g/mol
LogP4.72
Rot. Bonds1

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

6-bromo-2-phenyl-1H-quinazoline-4-thione (PubChem CID 921583) has the molecular formula C14H9BrN2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 6-bromo-2-phenyl-1H-quinazoline-4-thione.

Molecular Properties

Compound Name6-bromo-2-phenyl-1H-quinazoline-4-thione
PubChem CID921583
Molecular FormulaC14H9BrN2S
Molecular Weight317.21 g/mol
Exact Mass315.97
IUPAC Name6-bromo-2-phenyl-1H-quinazoline-4-thione
SMILESS=c1nc(-c2ccccc2)[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H9BrN2S/c15-10-6-7-12-11(8-10)14(18)17-13(16-12)9-4-2-1-3-5-9/h1-8H,(H,16,17,18)
InChIKeyMPQVNCZRQOTUDJ-UHFFFAOYSA-N
XLogP4.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylquinazoline-4(1H)-thione
CID 838258
7-Bromo-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepine-2-thione
CID 5379120
2-Benzyl-4-quinazolinethiol
CID 806173
2-(4-bromophenyl)quinazoline-4(3H)-thione
CID 2118160
N,N''-Bis(4-bromo-2-methylphenyl)guanidine
CID 14125583
3-(4-Bromophenyl)-6-phenyl-1,4-dihydro-1,3,5-triazine-2-thione
CID 759169
2-(4'-Bromophenylamino)-3,4-dihydroquinoline
CID 2318144
N,N''-Bis-(4-bromo-2-methyl-phenyl)-acetamidine
CID 15379806
Benzenecarboximidamide, N-(4-bromophenyl)-N'-cyclohexyl-, monohydrochloride
CID 3043200
2-(4-fluorophenyl)-1H-quinazoline-4-thione
CID 13986949
2-(3-methylphenyl)-1H-quinazoline-4-thione
CID 177371471
2-(3-fluorophenyl)-1H-quinazoline-4-thione
CID 177639170

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-phenyl-1H-quinazoline-4-thione?
The IUPAC name of 6-bromo-2-phenyl-1H-quinazoline-4-thione (CID 921583) is 6-bromo-2-phenyl-1H-quinazoline-4-thione.
What is the SMILES notation for 6-bromo-2-phenyl-1H-quinazoline-4-thione?
The canonical SMILES for 6-bromo-2-phenyl-1H-quinazoline-4-thione is S=c1nc(-c2ccccc2)[nH]c2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-phenyl-1H-quinazoline-4-thione?
The InChIKey is MPQVNCZRQOTUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2S/c15-10-6-7-12-11(8-10)14(18)17-13(16-12)9-4-2-1-3-5-9/h1-8H,(H,16,17,18).
What are the key properties of 6-bromo-2-phenyl-1H-quinazoline-4-thione?
6-bromo-2-phenyl-1H-quinazoline-4-thione has a molecular weight of 317.21 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-phenyl-1H-quinazoline-4-thione is sourced from PubChem (CID 921583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).