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100527-50-2 molecular structure
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2-(4-bromophenyl)-3,4-dihydroquinazoline-4-thione

ChemBase ID: 234188
Molecular Formular: C14H9BrN2S
Molecular Mass: 317.20366
Monoisotopic Mass: 315.9669813
SMILES and InChIs

SMILES:
[nH]1c(nc2c(c1=S)cccc2)c1ccc(cc1)Br
Canonical SMILES:
Brc1ccc(cc1)c1nc2ccccc2c(=S)[nH]1
InChI:
InChI=1S/C14H9BrN2S/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
InChIKey:
MKWVNTQJXOEFFY-UHFFFAOYSA-N

Cite this record

CBID:234188 http://www.chembase.cn/molecule-234188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromophenyl)-3,4-dihydroquinazoline-4-thione
IUPAC Traditional name
2-(4-bromophenyl)-3H-quinazoline-4-thione
Synonyms
2-(4-bromophenyl)quinazoline-4(3H)-thione
CAS Number
100527-50-2
MDL Number
MFCD06336121
PubChem SID
164290098
PubChem CID
2118160

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-09177 external link Add to cart Please log in.
Data Source Data ID
PubChem 2118160 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.538908  H Acceptors
H Donor LogD (pH = 5.5) 4.2862263 
LogD (pH = 7.4) 4.2862344  Log P 4.2862372 
Molar Refractivity 83.6741 cm3 Polarizability 30.610859 Å3
Polar Surface Area 24.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.943 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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