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83757-08-8 molecular structure
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3-(benzylsulfanyl)-1,2,4-thiadiazol-5-amine

ChemBase ID: 10816
Molecular Formular: C9H9N3S2
Molecular Mass: 223.31786
Monoisotopic Mass: 223.0237893
SMILES and InChIs

SMILES:
n1c(nsc1N)SCc1ccccc1
Canonical SMILES:
Nc1snc(n1)SCc1ccccc1
InChI:
InChI=1S/C9H9N3S2/c10-8-11-9(12-14-8)13-6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,11,12)
InChIKey:
UOIUWIYFNWLYPM-UHFFFAOYSA-N

Cite this record

CBID:10816 http://www.chembase.cn/molecule-10816.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(benzylsulfanyl)-1,2,4-thiadiazol-5-amine
IUPAC Traditional name
3-(benzylsulfanyl)-1,2,4-thiadiazol-5-amine
Synonyms
3-Benzylsulfanyl-[1,2,4]thiadiazol-5-ylamine
3-(benzylthio)-1,2,4-thiadiazol-5-amine
CAS Number
83757-08-8
MDL Number
MFCD00649535
PubChem SID
160974123
PubChem CID
563449

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 563449 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.135475  H Acceptors
H Donor LogD (pH = 5.5) 3.1160562 
LogD (pH = 7.4) 3.1160667  Log P 3.116067 
Molar Refractivity 62.6201 cm3 Polarizability 22.895407 Å3
Polar Surface Area 51.8 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
104 - 106°C expand Show data source
Partition Coefficient
3.591 expand Show data source
Hydrophobicity(logP)
2.303 expand Show data source
Storage Warning
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
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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