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16502-08-2 molecular structure
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5-benzyl-1,3,4-thiadiazol-2-amine

ChemBase ID: 10951
Molecular Formular: C9H9N3S
Molecular Mass: 191.25286
Monoisotopic Mass: 191.0517183
SMILES and InChIs

SMILES:
n1nc(sc1Cc1ccccc1)N
Canonical SMILES:
Nc1nnc(s1)Cc1ccccc1
InChI:
InChI=1S/C9H9N3S/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,12)
InChIKey:
HKTCSEFOSVTSQV-UHFFFAOYSA-N

Cite this record

CBID:10951 http://www.chembase.cn/molecule-10951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-benzyl-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-benzyl-1,3,4-thiadiazol-2-amine
Synonyms
5-Benzyl[1,3,4]thiadiazol-2-ylamine
5-benzyl-1,3,4-thiadiazol-2-amine
5-Benzyl-[1,3,4]thiadiazol-2-ylamine
CAS Number
16502-08-2
MDL Number
MFCD00628647
PubChem SID
160974258
PubChem CID
754823

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.882107  H Acceptors
H Donor LogD (pH = 5.5) 1.5610055 
LogD (pH = 7.4) 1.5610203  Log P 1.5610205 
Molar Refractivity 54.7255 cm3 Polarizability 19.73212 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
196 - 198°C expand Show data source
Hydrophobicity(logP)
1.461 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
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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