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72176-80-8 molecular structure
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3-(4-nitrophenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one

ChemBase ID: 43666
Molecular Formular: C14H9N3O3S
Molecular Mass: 299.30456
Monoisotopic Mass: 299.03646216
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(=O)n(c(=S)[nH]2)c1ccc(cc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)n1c(=S)[nH]c2c(c1=O)cccc2
InChI:
InChI=1S/C14H9N3O3S/c18-13-11-3-1-2-4-12(11)15-14(21)16(13)9-5-7-10(8-6-9)17(19)20/h1-8H,(H,15,21)
InChIKey:
IINOGTDZSDDTSV-UHFFFAOYSA-N

Cite this record

CBID:43666 http://www.chembase.cn/molecule-43666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-nitrophenyl)-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-4-one
IUPAC Traditional name
3-(4-nitrophenyl)-2-sulfanylidene-1H-quinazolin-4-one
Synonyms
3-(4-Nitrophenyl)-2-thioxo-2,3-dihydro-4(1H)-quinazolinone
2,3-Dihydro-3-(4-nitrophenyl)-4-oxo-2-thioxo-1H-quinazoline
2,3-Dihydro-3-(4-nitrophenyl)-2-thioxoquinazolin-4(1H)-one
CAS Number
72176-80-8
MDL Number
MFCD02916354
PubChem SID
162048429
PubChem CID
2346869

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2346869 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.132236  H Acceptors
H Donor LogD (pH = 5.5) 3.4574747 
LogD (pH = 7.4) 3.3886151  Log P 3.4584358 
Molar Refractivity 83.766 cm3 Polarizability 30.488329 Å3
Polar Surface Area 78.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
319 - 320 °C expand Show data source
319-320°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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