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885274-32-8 molecular structure
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1,3-oxazole-5-carbothioamide

ChemBase ID: 799293
Molecular Formular: C4H4N2OS
Molecular Mass: 128.15236
Monoisotopic Mass: 128.00443376
SMILES and InChIs

SMILES:
o1cncc1C(=S)N
Canonical SMILES:
NC(=S)c1cnco1
InChI:
InChI=1S/C4H4N2OS/c5-4(8)3-1-6-2-7-3/h1-2H,(H2,5,8)
InChIKey:
TULKTUDUXQCDLC-UHFFFAOYSA-N

Cite this record

CBID:799293 http://www.chembase.cn/molecule-799293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-oxazole-5-carbothioamide
IUPAC Traditional name
1,3-oxazole-5-carbothioamide
Synonyms
Oxazole-5-carbothioic acid amide
CAS Number
885274-32-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.423046  H Acceptors
H Donor LogD (pH = 5.5) -0.4243527 
LogD (pH = 7.4) -0.42431507  Log P -0.4243518 
Molar Refractivity 33.7142 cm3 Polarizability 12.543043 Å3
Polar Surface Area 52.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
96% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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