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30062-49-8 molecular structure
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5-(propylsulfanyl)-1,3,4-thiadiazol-2-amine

ChemBase ID: 57685
Molecular Formular: C5H9N3S2
Molecular Mass: 175.27506
Monoisotopic Mass: 175.0237893
SMILES and InChIs

SMILES:
s1c(nnc1N)SCCC
Canonical SMILES:
CCCSc1nnc(s1)N
InChI:
InChI=1S/C5H9N3S2/c1-2-3-9-5-8-7-4(6)10-5/h2-3H2,1H3,(H2,6,7)
InChIKey:
UWXTXBIBHSFVCG-UHFFFAOYSA-N

Cite this record

CBID:57685 http://www.chembase.cn/molecule-57685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(propylsulfanyl)-1,3,4-thiadiazol-2-amine
IUPAC Traditional name
5-(propylsulfanyl)-1,3,4-thiadiazol-2-amine
Synonyms
5-(Propylthio)-1,3,4-thiadiazol-2-amine
CAS Number
30062-49-8
MDL Number
MFCD00173722
PubChem SID
162062448
PubChem CID
583933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 583933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.496432  H Acceptors
H Donor LogD (pH = 5.5) 1.6916337 
LogD (pH = 7.4) 1.6916354  Log P 1.6916355 
Molar Refractivity 47.1169 cm3 Polarizability 17.026653 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)
Partition Coefficient
3.254 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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