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306935-24-0 molecular structure
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2,1,3-benzoxadiazole-5-carbothioamide

ChemBase ID: 82807
Molecular Formular: C7H5N3OS
Molecular Mass: 179.1991
Monoisotopic Mass: 179.0153328
SMILES and InChIs

SMILES:
o1nc2c(n1)ccc(c2)C(=S)N
Canonical SMILES:
NC(=S)c1ccc2c(c1)non2
InChI:
InChI=1S/C7H5N3OS/c8-7(12)4-1-2-5-6(3-4)10-11-9-5/h1-3H,(H2,8,12)
InChIKey:
GGDQNCSDFBIOQD-UHFFFAOYSA-N

Cite this record

CBID:82807 http://www.chembase.cn/molecule-82807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,1,3-benzoxadiazole-5-carbothioamide
IUPAC Traditional name
2,1,3-benzoxadiazole-5-carbothioamide
Synonyms
2,1,3-Benzoxadiazole-5-carbothioic acid amide
2,1,3-Benzoxadiazole-5-thiocarboxamide
CAS Number
306935-24-0
MDL Number
MFCD01566478
PubChem SID
162069926
PubChem CID
2779128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR25545 external link Add to cart Please log in.
Data Source Data ID
PubChem 2779128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.985762  H Acceptors
H Donor LogD (pH = 5.5) 1.0637785 
LogD (pH = 7.4) 1.0637884  Log P 1.0637784 
Molar Refractivity 49.2041 cm3 Polarizability 19.173248 Å3
Polar Surface Area 64.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
132-135°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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